70509913 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 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 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 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 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 24 24 25 25 27 27 28 28 29 31 31 31 32 32 32 64 22 29 31 30 32 62 63 17 18 22 19 20 23 23 24 23 26 26 54 55 12 13 21 14 33 34 15 35 36 16 37 38 16 39 40 41 42 19 43 44 20 45 46 47 48 49 50 22 51 25 27 26 28 29 52 30 53 30 56 57 58 59 60 61 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 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 62 63 64 6.1705 9.2663 1.4061 1.4061 6.6705 8.4003 6.6682 4.9362 5.8022 4.9362 10.9984 11.8644 10.9984 12.7304 11.8644 12.7304 7.5343 8.4003 6.6682 7.5343 10.1324 9.2663 5.8022 4.0702 4.0702 4.9362 3.1762 3.1762 2.2702 2.2702 1.4099 0.5381 11.4659 12.2629 10.7863 10.3878 12.9425 13.341 12.2629 11.4659 13.341 12.9425 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 7.2074 6.1336 7.1705 0 8.3258 5.8499 3.8016 11.3133 6.8258 5.8258 5.8258 4.3258 2.8258 7.3258 6.8258 8.3258 7.3258 8.8258 8.3258 7.3258 5.8258 6.8258 5.3258 6.8258 7.3258 5.3258 5.3258 4.3258 3.8258 5.8604 3.7911 5.3466 4.305 6.8499 4.2983 6.3508 6.3508 8.9084 8.2181 6.7432 7.4334 9.3007 9.3007 8.2181 8.9084 7.8007 7.8007 5.2432 5.9334 7.4084 6.7181 4.8508 4.8508 6.2058 6.4804 3.1712 2.5158 2.5158 6.8475 7.4699 6.8523 4.8364 4.6062 3.7602 11.6233 11.6233 0 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 24 24 25 25 27 28 29 23 24 23 26 25 27 26 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 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 00000371F07BB8000400000000000000000000000000000000003C7881000000000000B1F000001E00100800000C0CC19E0633F6F7481400A803277274008288292122A00198203EECD88D6EA2C4F9DB94342A6EC61BCAE927B0D0130E20400102000240004080020400048000000000000000 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-cyclohexylidene-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-cyclohexylideneethanone;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-cyclohexylideneethanone;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-cyclohexylideneethanone;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-cyclohexylidene-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-cyclohexylidene-ethanone;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H29N5O3.ClH.H2O/c1-29-18-13-16-17(14-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)12-15-6-4-3-5-7-15;;/h12-14H,3-11H2,1-2H3,(H2,23,24,25);1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KEFRRJCZLKQEBK-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.2142822 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H32ClN5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.0 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=C4CCCCC4)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=C4CCCCC4)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 2021.10.14 465.2142822 32 0 0 0 0 0 0 0 3 -1