11562477 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 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 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 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 27 27 28 28 29 29 30 30 31 31 31 32 32 33 34 34 36 36 37 35 35 35 9 10 14 15 16 15 18 16 19 50 26 36 11 38 39 12 40 41 13 42 43 13 44 45 46 47 15 48 49 17 18 21 20 22 51 52 23 53 24 54 25 55 56 24 26 57 27 28 29 30 31 32 58 34 35 33 59 60 61 62 33 63 64 37 65 37 66 67 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 5.1005 5.4718 4.1072 9.8602 8.1282 7.2622 7.2622 2.8641 9.8602 10.7263 10.7263 11.5923 11.5923 8.9942 8.1282 7.2622 6.3961 6.3961 8.1282 5.5022 5.5022 8.1282 4.5961 4.5961 8.9942 3.732 9.8602 8.9942 3.7359 10.7263 9.8602 9.8602 10.7263 2.8718 4.6038 2 2.0038 9.2497 9.6482 11.1248 10.3277 10.3277 11.1248 12.2029 11.8043 11.8043 12.2029 9.3927 8.5957 6.7252 8.7388 8.3402 5.5094 5.5094 7.5176 7.9161 4.0604 8.4573 11.2632 10.4802 9.8602 9.2402 9.8602 11.2632 2.8742 1.4619 1.4681 2.7085 4.0731 4.4444 1.5556 0.5556 2.0556 -0.9444 1.5831 0.5556 2.0556 0.0556 1.5556 0.5556 2.0556 1.5556 0.0556 0.5556 1.5556 -1.4444 2.0903 0.021 -2.4444 1.5764 0.5348 -2.9444 2.0798 -2.4444 -3.9444 3.0798 -2.9444 -1.4444 -4.4444 -3.9444 3.5831 3.5764 2.0864 3.0864 0.6633 -0.027 2.5306 2.5306 -0.4193 -0.4193 1.448 2.1382 -0.027 0.6633 2.5306 2.5306 -1.2544 -1.552 -0.8618 2.7102 -0.599 -2.3367 -3.027 0.2227 -4.2544 -2.6344 -1.4444 -0.8244 -1.4444 -5.0644 -4.2544 4.2031 1.7785 3.3985 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 16 17 17 18 20 21 23 25 25 26 27 28 29 30 32 34 36 15 16 15 18 26 36 17 18 21 20 23 24 24 27 28 29 30 32 34 33 33 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B81800000000000000000000000000000000000003C78B1020000000000B1FC00001D00100000000C08C11F143FF0F7C81000A003366764008280293102A009D8A03864988868E2C0D9D1942408689002C8C8271080C00EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(o-tolyl)ethyl]-2-(1-piperidylmethyl)-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-methylphenyl)ethyl]-2-(1-piperidinylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-methylphenyl)ethyl]-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(o-tolyl)ethyl-[2-(piperidinomethyl)-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H30F3N5/c1-20-8-3-4-9-21(20)13-15-34-28-23-12-11-22(27-24(29(30,31)32)10-7-14-33-27)18-25(23)35-26(36-28)19-37-16-5-2-6-17-37/h3-4,7-12,14,18H,2,5-6,13,15-17,19H2,1H3,(H,34,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HJMBPIBWYLWRKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.24533046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H30F3N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CCNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)CN5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CCNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F)CN5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.24533046 37 0 0 0 0 0 0 0 1 -1