68723970 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 9 9 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 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 19 19 20 20 21 21 21 22 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 30 10 10 31 22 29 23 30 13 14 15 15 16 15 17 16 21 40 11 12 13 32 33 14 34 35 36 37 38 39 18 18 20 19 22 41 23 42 24 43 44 23 25 26 27 45 28 46 31 47 31 48 49 50 51 52 53 54 1 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 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 10.8622 10.3622 7.2641 2.868 2.868 8.1301 7.2641 6.3981 6.3981 9.8622 9.8622 8.9962 8.9962 8.1301 7.2641 6.3981 5.532 5.532 4.6381 4.6381 7.2641 3.732 3.732 7.2641 8.1301 6.3981 8.1301 6.3981 2 2.8718 7.2641 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 5.8611 4.6453 4.6453 7.8747 7.4762 8.6671 5.8611 8.6671 5.8611 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 3.817 4.683 -4.683 0.7928 2.8411 2.817 1.317 2.817 -0.183 3.817 2.817 4.317 2.317 3.817 2.317 0.817 2.317 1.317 0.7823 2.8516 -0.683 1.2962 2.3378 -1.683 -2.183 -2.183 -3.183 -3.183 1.2895 3.8411 -3.683 2.2344 2.9247 4.7919 4.7919 1.842 1.842 4.3996 3.7093 -0.493 0.1624 3.4716 -0.7907 -0.1004 -1.873 -1.873 -3.493 -3.493 1.8276 1.5974 0.7514 3.8387 4.4611 3.8435 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 17 17 18 19 20 22 24 24 25 26 27 28 15 16 15 17 18 18 20 19 22 23 23 25 26 27 28 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 569 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07BB1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C0CC19E1E33F6F7C81400A003266264008288292122A00998A03EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,4-difluoro-1-piperidyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,4-difluoro-1-piperidinyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,4-difluoropiperidin-1-yl)-<I>N</I>-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4,4-bis(fluoranyl)piperidin-1-yl]-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4,4-difluoropiperidino)-6,7-dimethoxy-quinazolin-4-yl]-(4-fluorobenzyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23F3N4O2/c1-30-18-11-16-17(12-19(18)31-2)27-21(29-9-7-22(24,25)8-10-29)28-20(16)26-13-14-3-5-15(23)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MTLILJLXBMHTQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17731048 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23F3N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(F)F)NCC4=CC=C(C=C4)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(F)F)NCC4=CC=C(C=C4)F)OC 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 2021.10.14 432.17731048 31 0 0 0 0 0 0 0 1 -1