11683196 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 9 9 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 24 25 26 27 27 28 28 30 30 31 29 29 29 8 16 39 16 25 20 25 26 31 9 10 32 11 33 34 12 35 36 13 37 38 13 14 15 17 40 18 41 19 18 42 43 20 21 23 24 44 23 24 26 45 46 47 27 28 29 30 48 31 49 50 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 8 4 9 10 32 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 5.0981 5.4641 4.0981 7.2125 8.1301 7.2241 2.866 8.0727 8.9444 8.0611 9.8046 8.9213 9.7931 8.8932 10.6971 7.2241 9.7851 10.6931 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 8.1301 3.732 3.732 2.866 4.5981 2 2 8.0799 9.3484 8.5514 7.4518 7.8424 10.4139 10.0234 6.672 8.3492 11.2341 9.7755 11.2277 5.4641 5.4641 4.0611 8.6659 2.866 1.4631 1.4631 2.7679 4.1339 4.4999 -0.9007 0.6131 2.1686 1.6339 -1.4107 -0.9207 -2.4106 -1.4307 -2.9206 -2.4306 -3.9618 -2.948 0.0992 -4.4999 -3.9896 0.6339 1.6339 0.1339 1.6339 2.1339 0.6339 1.6547 2.1339 3.1339 3.6339 3.6339 3.1339 2.1339 -0.7907 -0.4504 -0.4412 -2.2959 -2.9907 -1.5454 -0.8506 -1.2045 -4.2593 -2.638 -5.1199 -4.3037 -0.4861 2.7539 0.3239 1.9668 4.2539 3.4439 1.8239 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 12 12 13 14 15 16 17 19 19 20 21 22 22 26 27 28 30 16 25 20 25 26 31 4 13 14 15 17 18 19 18 20 21 23 24 23 24 27 28 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C78C1020000000000F1FC00001D00100000000C28C11E143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000040001200009000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tetralin-2-yl-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-(1,2,3,4-tetrahydronaphthalen-2-yl)-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>-(1,2,3,4-tetrahydronaphthalen-2-yl)-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-(1,2,3,4-tetrahydronaphthalen-2-yl)-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-(1,2,3,4-tetrahydronaphthalen-2-yl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetralin-2-yl-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19F3N4/c25-24(26,27)20-6-3-11-28-22(20)17-8-10-19-21(13-17)29-14-30-23(19)31-18-9-7-15-4-1-2-5-16(15)12-18/h1-6,8,10-11,13-14,18H,7,9,12H2,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VERFPNHNHDPYSR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.15618111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19F3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=CC=C2CC1NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=CC=C2CC1NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.15618111 31 1 0 1 0 0 0 0 1 -1