70507736 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 17 8 8 8 8 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 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 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 23 23 24 24 26 26 27 27 28 30 30 30 31 31 31 61 20 28 30 29 31 59 60 16 17 20 18 19 22 22 23 22 25 25 51 52 12 13 21 14 32 33 15 34 35 15 36 37 38 39 18 40 41 19 42 43 44 45 46 47 21 48 24 26 25 27 28 49 29 50 29 53 54 55 56 57 58 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 1 2 1 2 1 1 1 1 2 1 1 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 6.0413 9.2663 1.4061 1.4061 6.5413 8.4003 6.6682 4.9362 5.8022 4.9362 10.9984 11.9119 11.1029 12.5811 12.0811 7.5343 8.4003 6.6682 7.5343 9.2663 10.1324 5.8022 4.0702 4.0702 4.9362 3.1762 3.1762 2.2702 2.2702 1.4099 0.5381 11.6019 12.4135 11.0381 10.4829 12.9959 13.0826 12.6475 11.8895 7.9328 7.1358 8.6124 9.0109 6.4562 6.0577 7.1358 7.9328 10.1324 3.1834 3.1834 5.4731 4.3993 2.0299 1.4123 0.7899 0.8461 0 0.2302 7.0783 6.0044 7.0413 0 8.3263 5.8504 3.8021 11.1314 6.8263 5.8263 5.8263 4.3263 2.8263 7.3263 6.9195 8.3208 7.6627 8.5287 7.3263 5.8263 6.8263 5.3263 7.3263 6.8263 5.3263 5.3263 4.3263 3.8263 5.8609 3.7916 5.3471 4.3055 6.8504 4.2988 6.3826 6.5551 8.9374 8.3208 7.2019 8.0271 8.7809 9.1184 7.8012 7.8012 5.2436 5.9339 7.4089 6.7186 4.8513 4.8513 6.2063 6.4809 3.1716 2.5163 2.5163 6.848 7.4704 6.8528 4.8369 4.6067 3.7606 11.4414 11.4414 0 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 23 23 24 24 26 27 28 22 23 22 25 24 26 25 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000400000000000000000000000001800000003C5880000000000000B1F000001E00100800000C0CC19E0633F6F7481400A803277274008288292122A00198203EECD88D6EA2C4F9DB94342A6EC61BCAE927B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-cyclopentylidene-ethanone;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-cyclopentylideneethanone;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-cyclopentylideneethanone;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-cyclopentylideneethanone;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-cyclopentylidene-ethanone;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-cyclopentylidene-ethanone;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27N5O3.ClH.H2O/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-20(15)22)26-9-7-25(8-10-26)19(27)11-14-5-3-4-6-14;;/h11-13H,3-10H2,1-2H3,(H2,22,23,24);1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWTIBRURYIEWCY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.1986321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H30ClN5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C=C4CCCC4)N)OC.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C=C4CCCC4)N)OC.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.1986321 31 0 0 0 0 0 0 0 3 -1