68722945 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 17 9 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 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 18 18 19 19 20 20 20 21 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 56 30 21 28 22 29 12 13 14 14 15 14 16 15 20 41 10 11 31 32 12 33 34 13 35 36 37 38 39 40 17 17 19 18 21 42 22 43 23 44 45 22 24 25 26 46 27 47 30 48 30 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 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 4.0054 5.8022 1.4061 1.4061 6.6682 5.8022 4.9362 4.9362 8.4003 8.4003 7.5343 7.5343 6.6682 5.8022 4.9362 4.0702 4.0702 3.1762 3.1762 5.8022 2.2702 2.2702 5.8022 4.9362 6.6682 4.9362 6.6682 0.5381 1.4099 5.8022 9.0109 8.6124 8.6124 9.0109 7.9328 7.1358 7.1358 7.9328 6.4562 6.0577 4.3993 3.1834 3.1834 6.4128 6.0143 4.3993 7.2052 4.3993 7.2052 0.8461 0 0.2302 2.0299 1.4123 0.7899 5.0054 0 2.5163 7.9921 10.0404 10.0163 8.5163 10.0163 7.0163 11.0163 10.0163 11.5163 9.5163 11.0163 9.5163 8.0163 9.5163 8.5163 7.9816 10.0509 6.5163 8.4954 9.5371 5.5163 5.0163 5.0163 4.0163 4.0163 8.4888 11.0404 3.5163 10.9086 11.5989 9.4336 10.1239 11.9912 11.9912 9.0413 9.0413 11.5989 10.9086 6.7063 7.3616 10.6709 6.4086 7.0989 5.3263 5.3263 3.7063 3.7063 9.0269 8.7967 7.9506 11.038 11.6604 11.0428 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 15 16 16 17 18 19 21 23 23 24 25 26 27 14 15 14 16 17 17 19 18 21 22 22 24 25 26 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F00100000000C0CC19E0E33F6F7C81400A003266264008288292122A00998A03EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-(1-piperidyl)quinazolin-4-amine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-(1-piperidinyl)-4-quinazolinamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-yl-quinazolin-4-amine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6,7-dimethoxy-2-piperidino-quinazolin-4-yl)-(4-fluorobenzyl)amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25FN4O2.ClH/c1-28-19-12-17-18(13-20(19)29-2)25-22(27-10-4-3-5-11-27)26-21(17)24-14-15-6-8-16(23)9-7-15;/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,25,26);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGCQAHVMEBEGQH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.1728319 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26ClFN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCCC3)NCC4=CC=C(C=C4)F)OC.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCCC3)NCC4=CC=C(C=C4)F)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.1728319 30 0 0 0 0 0 0 0 2 -1