70594839 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 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 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 28 28 29 29 30 30 31 31 34 34 35 35 36 36 37 37 38 39 42 42 42 43 43 43 44 44 44 45 45 45 38 42 39 43 40 44 41 45 88 89 18 20 26 19 21 27 16 22 60 17 23 61 26 28 27 29 26 32 27 33 32 72 73 33 74 75 18 24 46 19 25 47 48 49 50 51 22 52 53 23 54 55 56 57 58 59 62 63 64 65 66 67 30 34 31 35 32 36 33 37 38 68 39 69 40 70 41 71 40 41 76 77 78 79 80 81 82 83 84 85 86 87 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 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 16 8 18 24 46 3 1 17 9 19 25 47 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 4.4973 4.4973 4.4973 4.4973 0.5369 9.7595 9.7595 11.4915 11.4915 8.0274 8.0274 8.8934 8.8934 8.0274 8.0274 11.4915 11.4915 10.6255 10.6255 9.7595 9.7595 10.6255 10.6255 12.3575 12.3575 8.8934 8.8934 7.1614 7.1614 7.1614 7.1614 8.0274 8.0274 6.2674 6.2674 6.2674 6.2674 5.3614 5.3614 5.3614 5.3614 4.5012 4.5012 3.6293 3.6293 12.0285 12.0285 10.227 11.024 10.227 11.024 9.5474 9.1489 9.5474 9.1489 11.024 10.227 11.024 10.227 12.0285 12.0285 12.0475 12.8945 12.6675 12.0475 12.8945 12.6675 6.2746 6.2746 6.2746 6.2746 8.5643 7.4905 8.5643 7.4905 5.1211 4.5035 3.8812 5.1211 4.5035 3.8812 3.9373 3.0912 3.3214 3.9373 3.0912 3.3214 1.0739 0 3.3342 10.6364 1.2858 8.5881 6.0414 3.31 10.6123 4.31 11.6123 3.31 10.6123 1.81 9.1123 0.31 7.6123 3.31 10.6123 2.81 10.1123 4.31 11.6123 4.81 12.1123 2.81 10.1123 2.81 10.1123 2.81 10.1123 1.81 9.1123 1.31 8.6123 3.3447 10.647 1.2753 8.5776 2.8308 10.1331 1.7892 9.0915 4.3341 11.6364 1.7825 9.0848 3.62 10.9223 2.335 2.335 9.6374 9.6374 4.8926 4.2023 12.1949 11.5046 5.285 5.285 12.5872 12.5872 4.62 11.9223 2.2731 2.5 3.3469 9.5754 9.8023 10.6492 3.9646 11.2669 0.6554 7.9577 0 0 7.3023 7.3023 4.3318 4.9541 4.3365 11.634 12.2564 11.6388 2.3206 2.0904 1.2444 9.6229 9.3927 8.5467 6.3514 6.3514 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 16 17 28 28 29 29 30 30 31 31 34 35 36 37 38 39 26 28 27 29 26 32 27 33 24 25 30 34 31 35 32 36 33 37 38 39 40 41 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 372 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BF8000000000000000000000000000000000000003C78B1620000000000B1FE00001E00100800000C2CC19E0633F6F7C81400A003266264008288292122A00198A03EEC988D6EA2C4F8DB94342A6ED01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(3-methyl-1-piperazinyl)-4-quinazolinamine;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(3-methylpiperazin-1-yl)quinazolin-4-amine;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6,7-dimethoxy-2-(3-methylpiperazino)quinazolin-4-yl]amine;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C15H21N5O2.H2O/c2*1-9-8-20(5-4-17-9)15-18-11-7-13(22-3)12(21-2)6-10(11)14(16)19-15;/h2*6-7,9,17H,4-5,8H2,1-3H3,(H2,16,18,19);1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVXJIESZUJRDJZ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.34961454 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H44N10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CC1CN(CCN1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CCN1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.CC1CN(CCN1)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 2019.06.18 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.34961454 45 2 0 2 0 0 0 0 3 -1