70205385 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 17 8 8 8 8 8 8 8 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 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 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 22 22 23 23 24 24 26 26 27 27 28 30 31 31 32 32 32 33 33 33 35 35 35 36 36 37 37 38 38 39 39 40 40 41 75 21 28 32 29 33 30 34 35 34 73 74 16 17 20 18 19 21 20 23 20 25 22 30 52 25 55 56 31 34 59 18 42 43 19 44 45 46 47 48 49 22 50 51 24 26 25 27 28 53 29 54 29 31 57 58 60 61 62 63 64 65 36 66 67 37 38 39 68 40 69 41 70 41 71 72 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 9.1648 9.2663 1.4061 1.4061 11.8644 15.3285 14.4625 9.6648 6.6682 8.4003 4.9362 5.8022 10.9984 4.9362 13.5965 6.6682 7.5343 7.5343 8.4003 5.8022 9.2663 10.1324 4.0702 4.0702 4.9362 3.1762 3.1762 2.2702 2.2702 11.8644 12.7304 1.4099 0.5381 14.4625 16.1945 17.0606 17.9266 17.0606 18.7926 17.9266 18.7926 6.4562 6.0577 7.1358 7.9328 7.9328 7.1358 8.6124 9.0109 9.7338 10.5309 10.9984 3.1834 3.1834 5.4731 4.3993 13.129 12.3319 13.5965 2.0299 1.4123 0.7899 0.8461 0 0.2302 16.5931 15.796 17.9266 16.5236 19.3295 17.9266 19.3295 10.2017 9.1278 10.1648 0 8.3224 5.8465 3.7982 5.8224 6.8224 8.3224 10.3323 5.8224 6.8224 5.8224 4.3224 7.3224 2.8224 6.8224 6.8224 5.3224 7.3224 5.8224 5.3224 7.3224 6.8224 5.3224 4.3224 3.8224 5.857 3.7877 5.3432 4.3016 6.8224 7.3224 6.8465 4.2949 7.3224 7.3224 6.8224 7.3224 5.8224 6.8224 5.3224 5.8224 7.405 6.7147 4.8474 4.8474 7.7973 7.7973 5.2398 5.93 6.3474 6.3474 7.9424 6.477 3.1678 2.5124 2.5124 7.7973 7.7973 6.2024 6.8441 7.4665 6.8489 4.833 4.6028 3.7568 7.7973 7.7973 7.9424 5.5124 7.1324 4.7024 5.5124 10.6423 10.6423 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 23 23 24 24 26 27 28 36 36 37 38 39 40 20 23 20 25 24 26 25 27 28 29 29 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 821 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000400000000000000000000000000000000003C7881000000000000B1F400001E00100800000C0CE19E0633FEF7C81400A80327727C008288292122A00998A0BEEC998D6EA2C4F9FB9C342A6ED61BCAE827B0D0330E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl N-[2-[[2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-oxoethyl]amino]-2-oxoethyl]carbamic acid (phenylmethyl) ester;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl <I>N</I>-[2-[[2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]carbamate;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl N-[2-[[2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]carbamate;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) N-[2-[[2-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamate;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamic acid benzyl ester;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H31N7O6.ClH.H2O/c1-37-20-12-18-19(13-21(20)38-2)30-25(31-24(18)27)33-10-8-32(9-11-33)23(35)15-28-22(34)14-29-26(36)39-16-17-6-4-3-5-7-17;;/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,28,34)(H,29,36)(H2,27,30,31);1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPOJRHBMMOXKSI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.2208241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H34ClN7O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4)N)OC.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4)N)OC.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.2208241 41 0 0 0 0 0 0 0 3 -1