70519781 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 17 8 8 8 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 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 21 21 22 23 24 24 25 25 26 28 28 28 29 29 29 60 9 49 26 28 27 29 18 19 20 20 21 20 22 22 52 53 10 12 13 11 30 31 16 17 32 14 33 34 15 35 36 15 37 38 39 40 18 41 42 19 43 44 45 46 47 48 23 24 23 25 26 50 27 51 27 54 55 56 57 58 59 1 1 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 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 5.4107 10.3403 1.4061 1.4061 6.6682 4.9362 5.8022 4.9362 10.1324 9.2663 8.4003 9.6324 11.1105 10.3015 11.215 8.4003 7.5343 7.5343 6.6682 5.8022 4.0702 4.9362 4.0702 3.1762 3.1762 2.2702 2.2702 1.4099 0.5381 9.6648 8.8678 8.4003 9.1308 9.2175 11.7305 11.1753 9.7999 10.6115 11.4066 11.8215 8.6124 9.0109 7.9328 7.1358 7.1358 7.9328 6.4562 6.0577 10.9299 3.1834 3.1834 5.4731 4.3993 2.0299 1.4123 0.7899 0.8461 0 0.2302 6.4107 0 7.8049 5.8509 3.8026 5.8268 5.8268 4.3268 2.8268 6.8268 7.3268 6.8268 5.9608 6.6189 5.2176 5.6244 5.8268 7.3268 5.3268 6.8268 5.3268 5.3268 3.8268 4.3268 5.8614 3.7921 5.3476 4.306 6.8509 4.2993 7.8017 7.8017 7.4468 6.3252 5.5 6.6189 7.2355 4.8532 4.6807 5.0347 5.7533 5.2442 5.9344 7.8017 7.8017 4.8518 4.8518 7.4094 6.7191 7.9965 6.4814 3.1722 2.5168 2.5168 6.8485 7.4709 6.8533 4.8374 4.6072 3.7612 0 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 21 21 22 23 24 25 26 20 21 20 22 23 24 23 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 508 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001800000003C5880000000000000B1F000001E00100800000D4CC19E0633F6F7481600A003266264008288292122A00198203EEC988D2EA2C4F8DB84742A6EC01BCAE827B0D0D30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]methyl]cyclopentanol;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]methyl]-1-cyclopentanol;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]cyclopentan-1-ol;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]cyclopentan-1-ol;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl]methyl]cyclopentan-1-ol;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]methyl]cyclopentanol;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H30N4O3.ClH/c1-27-17-11-15-16(12-18(17)28-2)23-20(24-19(15)22)25-9-5-14(6-10-25)13-21(26)7-3-4-8-21;/h11-12,14,26H,3-10,13H2,1-2H3,(H2,22,23,24);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RKFGESWIFXHDSU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.2084686 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H31ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)CC4(CCCC4)O)N)OC.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)CC4(CCCC4)O)N)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.2084686 29 0 0 0 0 0 0 0 2 -1