70509595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 28 29 30 30 31 31 32 32 33 33 34 34 35 35 38 38 39 39 40 40 41 41 42 42 43 43 44 44 44 45 45 45 46 47 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 28 29 46 54 47 55 48 56 49 57 112 113 18 19 26 20 21 27 22 23 28 24 25 29 26 32 27 33 26 36 27 37 36 86 87 37 88 89 22 58 59 23 60 61 24 62 63 25 64 65 66 67 68 69 70 71 72 73 30 31 38 74 39 75 34 40 35 41 36 42 37 43 44 76 45 77 46 78 47 79 48 80 49 81 50 82 83 51 84 85 48 49 52 90 91 53 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30 28 74 38 44 76 3 1 31 29 75 39 45 77 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 9.2663 9.2663 1.4061 1.4061 1.4061 1.4061 7.0667 6.6682 6.6682 8.4003 8.4003 4.9362 4.9362 5.8022 5.8022 4.9362 4.9362 6.6682 7.5343 6.6682 7.5343 7.5343 8.4003 7.5343 8.4003 5.8022 5.8022 9.2663 9.2663 10.1324 10.1324 4.0702 4.0702 4.0702 4.0702 4.9362 4.9362 10.9984 10.9984 3.1762 3.1762 3.1762 3.1762 11.8644 11.8644 2.2702 2.2702 2.2702 2.2702 12.7304 12.7304 13.5965 13.5965 1.4099 1.4099 0.5381 0.5381 6.4562 6.0577 7.1357 7.9328 6.4562 6.0577 7.1358 7.9328 7.9328 7.1357 8.6124 9.0109 7.9328 7.1358 8.6124 9.0109 10.1324 10.1324 10.9984 10.9984 3.1834 3.1834 3.1834 3.1834 11.4659 12.2629 11.4659 12.2629 5.4731 4.3993 5.4731 4.3993 13.129 12.3319 13.129 12.3319 13.2865 14.1334 13.9065 13.2865 14.1334 13.9065 2.0299 1.4123 0.7899 2.0299 1.4123 0.7899 0.8461 0 0.2302 0.8461 0 0.2302 7.6036 6.5298 13.6339 5.81 11.158 3.3342 9.1097 1.2858 15.6478 11.1339 3.31 12.1339 4.31 11.1339 3.31 9.6339 1.81 8.1339 0.31 12.1339 10.6339 4.31 2.81 12.6339 11.1339 4.81 3.31 10.6339 2.81 12.6339 4.81 12.1339 4.31 10.6339 2.81 9.6339 1.81 9.1339 1.31 12.6339 4.81 11.1685 3.3447 9.0992 1.2753 12.1339 4.31 10.6547 2.8308 9.6131 1.7892 12.6339 4.81 12.1339 4.31 12.158 4.3341 9.6064 1.7825 12.7165 12.0262 10.1589 10.1589 4.8926 4.2023 2.335 2.335 13.1088 13.1088 10.5513 11.2415 5.285 5.285 2.7274 3.4177 11.5139 3.69 13.2539 5.43 11.7885 3.9646 8.4793 0.6554 11.6589 11.6589 3.835 3.835 7.8239 7.8239 0 0 13.1088 13.1088 5.285 5.285 11.5969 11.8239 12.6708 3.7731 4 4.8469 12.1556 12.778 12.1604 4.3318 4.9541 4.3365 10.1445 9.9143 9.0683 2.3206 2.0904 1.2444 15.9578 15.9578 8 8 8 8 8 8 8 8 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 14 15 15 30 31 32 32 33 33 34 34 35 35 40 41 42 43 46 47 26 32 27 33 26 36 27 37 38 39 34 40 35 41 36 42 37 43 46 47 48 49 48 49 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FF8000000000000000000000000000000000000003C78B1620000000000B1FE00001E00100800000C0CC19E0633F6F7481400A803277274008288292122A00998203EECD88D6EA2C4F9DB94342A6EC61BCAE9A7B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]hex-2-en-1-one;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-hexen-1-one;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]hex-2-en-1-one;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]hex-2-en-1-one;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]hex-2-en-1-one;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]hex-2-en-1-one;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C20H27N5O3.H2O/c2*1-4-5-6-7-18(26)24-8-10-25(11-9-24)20-22-15-13-17(28-3)16(27-2)12-14(15)19(21)23-20;/h2*6-7,12-13H,4-5,8-11H2,1-3H3,(H2,21,22,23);1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JHSBPZZNNAZQEC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.43334416 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H56N10O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CCCC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CCCC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 189 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.43334416 57 0 0 0 2 0 2 0 3 -1