69950845 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 65 66 67 68 69 70 9 9 9 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 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 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 30 30 31 32 33 33 34 34 35 37 37 37 38 38 38 29 29 29 19 35 37 36 38 15 16 19 17 22 49 28 30 28 31 31 63 64 13 14 17 18 15 39 40 16 41 42 43 44 45 46 47 48 20 21 23 24 50 25 51 28 52 53 27 54 55 26 56 26 57 58 29 59 60 32 33 32 34 35 61 36 62 36 65 66 67 68 69 70 1 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 65 66 67 68 69 70 13.8603 14.8603 13.8603 10.8603 2 2 10.8603 8.1282 5.5301 6.3961 5.5301 9.8602 9.3602 10.8603 9.8602 11.3603 8.9942 9.8602 11.3603 10.7263 8.9942 7.2622 12.3603 10.7263 8.9942 9.8602 12.8603 6.3961 13.8603 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.8853 8.8853 11.4429 10.7526 9.2776 9.9679 11.8352 11.8352 9.3928 8.5957 8.1282 11.2632 8.4573 7.6607 6.8636 12.9429 12.2526 11.2632 8.4573 9.8602 12.2776 12.9679 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -3.732 -2.732 -1.732 -2.732 1.2562 -0.7921 -1 0.7321 1.232 -0.2679 -1.768 0.7321 -0.134 0.7321 -1 -0.134 1.232 1.732 -1.866 2.232 2.232 1.232 -1.866 3.232 3.232 3.732 -2.732 0.7321 -2.732 0.7321 -0.7679 -0.2679 1.2667 -0.8026 0.7529 -0.2888 2.2562 -1.7921 0.2646 -0.5325 0.9441 1.3426 -1.212 -1.6106 -0.5325 0.2646 1.707 1.707 0.1121 1.922 1.922 1.707 1.707 -1.654 -1.2554 3.542 3.542 4.352 -2.9441 -3.3426 1.8867 -1.4226 -2.078 -2.078 2.2538 2.8762 2.2586 -1.7945 -2.4121 -1.7897 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 18 18 20 21 24 25 30 30 31 32 33 34 35 28 30 28 31 20 21 24 25 26 26 32 33 32 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 759 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000E0CC19F1633F6F7C81400A803277274008288292122A00998A13EEC988D6EB2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000 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)methylamino]methyl]-4-phenyl-1-piperidyl]-4,4,4-trifluoro-butan-1-one 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)methylamino]methyl]-4-phenyl-1-piperidinyl]-4,4,4-trifluoro-1-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one 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)methylamino]methyl]-4-phenyl-piperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one 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)methylamino]methyl]-4-phenyl-piperidino]-4,4,4-trifluoro-butan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H32F3N5O3/c1-37-21-14-19-20(15-22(21)38-2)33-23(34-25(19)31)16-32-17-26(18-6-4-3-5-7-18)10-12-35(13-11-26)24(36)8-9-27(28,29)30/h3-7,14-15,32H,8-13,16-17H2,1-2H3,(H2,31,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ONHMOOVKCXOPTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.24572439 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H32F3N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)CCC(F)(F)F)C4=CC=CC=C4)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)CCC(F)(F)F)C4=CC=CC=C4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 531.24572439 38 0 0 0 0 0 0 0 1 -1