58970468 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 71 72 73 9 9 9 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 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 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 33 34 34 35 35 37 38 38 39 36 36 36 12 13 16 17 18 17 19 18 23 56 27 38 11 12 14 40 11 13 15 41 42 43 44 45 46 47 48 49 50 51 52 53 17 54 55 20 20 21 22 24 57 25 58 26 59 60 25 27 61 28 62 63 30 29 31 32 33 34 36 35 64 37 65 66 67 68 39 70 37 69 71 39 72 73 1 1 1 1 1 1 1 2 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 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 9 11 12 14 40 3 1 10 11 13 15 41 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 67 68 69 70 71 72 73 5.1005 5.4718 4.1072 9.8602 8.1282 7.2622 7.2622 2.8641 10.7263 11.5923 11.5923 9.8602 10.7263 10.7263 12.4583 8.9942 8.1282 7.2622 6.3961 6.3961 5.5022 5.5022 8.1282 4.5961 4.5961 8.1282 3.732 8.9942 8.9942 3.7359 9.8602 9.8602 8.1282 2.8718 10.7263 4.6038 10.7263 2 2.0038 11.2632 12.1292 11.8043 12.2029 9.2497 9.6482 11.1248 10.3277 10.1063 10.7263 11.3463 12.7683 12.9953 12.1483 9.3927 8.5957 6.7252 5.5094 5.5094 8.7388 8.3402 4.0604 7.5176 7.9161 9.8602 9.8602 7.8182 7.5912 8.4382 11.2632 2.8742 11.2632 1.4619 1.4681 2.7085 4.0731 4.4444 1.5556 0.5556 2.0556 -0.9444 1.5831 0.0556 1.5556 0.5556 0.5556 2.0556 -0.9444 2.0556 2.0556 1.5556 0.0556 1.5556 0.5556 2.0903 0.021 -1.4444 1.5764 0.5348 -2.4444 2.0798 -2.9444 -3.9444 3.0798 -2.4444 -4.4444 -4.4444 3.5831 -2.9444 3.5764 -3.9444 2.0864 3.0864 -0.2544 1.2456 -0.027 0.6633 0.6633 -0.027 2.5306 2.5306 -0.9444 -1.5644 -0.9444 1.5187 2.3656 2.5926 2.5306 2.5306 -1.2544 2.7102 -0.599 -1.552 -0.8618 0.2227 -2.3367 -3.027 -1.8244 -5.0644 -3.9074 -4.7544 -4.9813 -2.6344 4.2031 -4.2544 1.7785 3.3985 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 18 19 19 20 21 22 24 27 28 28 29 30 31 32 34 35 38 17 18 17 19 27 38 14 15 20 20 21 22 24 25 25 30 29 31 32 34 35 37 39 37 39 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 755 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B81800000000000000000000000000000000000003C78B1020000000000B1FC00001D00100000000D08C11F143FF0F7C81000A003366764008280293102A009D8A03864988868E2C0D9D1942408689002C8C8271080C00EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3,5-dimethyl-1-piperidyl)methyl]-N-[2-(o-tolyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3,5-dimethyl-1-piperidinyl)methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3,5-dimethylpiperidin-1-yl)methyl]-<I>N</I>-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3,5-dimethylpiperidin-1-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3,5-dimethylpiperidin-1-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3,5-dimethylpiperidino)methyl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]-[2-(o-tolyl)ethyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H34F3N5/c1-20-15-21(2)18-39(17-20)19-28-37-27-16-24(29-26(31(32,33)34)9-6-13-35-29)10-11-25(27)30(38-28)36-14-12-23-8-5-4-7-22(23)3/h4-11,13,16,20-21H,12,14-15,17-19H2,1-3H3,(H,36,37,38) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MATNYKATODBSGJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.27663059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H34F3N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CC(CN(C1)CC2=NC3=C(C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)C(=N2)NCCC5=CC=CC=C5C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CC(CN(C1)CC2=NC3=C(C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)C(=N2)NCCC5=CC=CC=C5C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.27663059 39 2 0 2 0 0 0 0 1 -1