68684146 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 17 9 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 28 28 29 30 31 31 32 32 33 33 34 34 35 35 22 36 13 15 51 14 52 53 15 19 17 19 9 10 13 37 9 11 14 38 39 40 12 41 42 12 43 44 45 46 47 48 49 50 16 17 18 20 21 54 23 22 55 22 56 24 57 25 58 26 27 29 59 30 60 29 30 31 61 62 32 33 34 63 35 64 36 65 36 66 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 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 9 10 13 37 3 1 8 9 11 14 38 3 1 23 19 57 24 25 58 3 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 2 13.3244 5.5301 4.6641 6.3961 5.5301 6.3961 5.5301 5.5301 7.2622 6.3961 7.2622 6.3961 4.6641 5.5301 4.6641 4.6641 3.7702 6.3961 3.7702 2.8641 2.8641 7.2622 7.2622 8.1282 8.9942 8.1282 9.8602 9.8602 8.9942 10.7263 11.5923 10.7263 12.4583 11.5923 12.4583 6.9331 5.5301 5.3181 4.9196 7.8728 7.4742 5.9976 6.7947 7.4742 7.8728 7.0067 6.6082 4.452 4.0535 4.9932 4.1272 5.201 3.7773 3.7773 2.3284 7.7991 6.7252 8.9942 7.5913 10.3972 8.9942 11.5923 10.1893 12.9953 11.5923 1.6792 6.155 -1.345 -5.845 0.155 1.655 -2.845 -4.345 -3.345 -3.345 -4.845 -4.345 -1.845 -4.845 -0.345 0.155 1.155 -0.3797 1.155 1.6897 0.1342 1.1758 1.655 2.655 3.155 2.655 4.155 4.155 3.155 4.655 4.655 4.155 5.655 4.655 6.155 5.655 -2.535 -4.965 -2.7624 -3.4527 -3.4527 -2.7624 -5.32 -5.32 -4.9276 -4.2373 -1.9527 -1.2624 -4.2624 -4.9527 -1.655 -6.155 -6.155 -0.9996 2.3096 -0.1779 1.345 2.965 2.035 4.465 2.845 5.275 3.535 5.965 4.345 6.775 8 8 8 8 3 3 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 15 16 16 17 18 20 21 23 25 25 26 27 28 28 31 31 32 33 34 35 15 19 17 19 13 14 16 17 18 20 21 22 22 24 26 27 29 30 29 30 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81000400000000000000000000000000000000003C60C1820000000000B1F400001D02100000000D0AC11F2C31F0F6C81000A003266264008280292107A00998A03866988828A2C1DBD1842408689002C8C8271080C00EC4000000020200008800040004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[2-[4-(4-fluorophenyl)phenyl]vinyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[2-[4-(4-fluorophenyl)phenyl]ethenyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[2-[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-[2-[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloranyl-2-[2-[4-(4-fluorophenyl)phenyl]ethenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(aminomethyl)cyclohexyl]methyl-[7-chloro-2-[2-[4-(4-fluorophenyl)phenyl]vinyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H30ClFN4/c31-25-11-14-27-28(17-25)35-29(36-30(27)34-19-22-3-1-2-21(16-22)18-33)15-6-20-4-7-23(8-5-20)24-9-12-26(32)13-10-24/h4-15,17,21-22H,1-3,16,18-19,33H2,(H,34,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDMIZXKDERTFGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.2143028 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H30ClFN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(CC(C1)CNC2=NC(=NC3=C2C=CC(=C3)Cl)C=CC4=CC=C(C=C4)C5=CC=C(C=C5)F)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(CC(C1)CNC2=NC(=NC3=C2C=CC(=C3)Cl)C=CC4=CC=C(C=C4)C5=CC=C(C=C5)F)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.2143028 36 2 0 2 1 0 1 0 1 -1