11683406 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 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 6 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 10 10 11 11 11 13 13 14 15 15 15 16 16 17 18 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 29 29 31 31 32 30 30 30 9 12 35 12 28 14 28 20 32 9 10 16 33 34 13 21 12 14 18 22 24 17 17 19 20 23 36 37 19 38 39 25 26 40 23 41 42 27 43 29 30 27 44 45 46 31 47 32 48 49 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 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 4 3 2 7.3465 8.2641 7.358 3.866 8.1951 8.2067 9.0553 6.4641 7.358 9.0437 6.4641 4.732 7.3234 5.5981 5.5981 4.732 3.866 9.9553 8.172 7.3118 9.9314 3 10.8554 10.8434 8.2641 2.134 3 2.134 3 8.816 8.4254 6.806 6.79 5.5981 5.5981 4.1951 9.9553 8.1648 6.7713 9.9171 11.3947 11.3755 8.7998 1.597 1.597 3 1.0497 0.0497 1.0497 -0.4849 1.0289 2.5844 3.5497 -1.9948 -0.9949 -2.5048 1.0497 0.515 -3.5047 2.0497 2.0497 -2.4848 2.5497 0.5497 1.0497 2.5497 -1.9805 -3.9947 -3.4847 -4.0497 2.0497 -2.5048 -3.5464 2.0705 2.5497 1.0497 3.5497 4.0497 -1.1096 -0.4148 -0.7887 -2.1686 3.1697 -0.0703 0.7397 -1.3605 -4.6146 -3.7885 -4.6695 -2.199 -3.8646 2.3826 2.2397 3.8597 4.6697 8 8 8 8 8 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 7 7 8 8 10 10 11 11 11 13 13 14 15 15 16 18 20 21 22 24 25 26 29 31 12 28 14 28 20 32 10 16 13 21 12 14 18 22 24 17 17 19 23 19 25 26 23 27 29 27 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C78C1020000000000F1FC00001D00100000000C08C11E143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000240001200008000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-naphthylmethyl)-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-naphthalenylmethyl)-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>-(naphthalen-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-(naphthalen-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-(naphthalen-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 1-naphthylmethyl-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H17F3N4/c26-25(27,28)21-9-4-12-29-23(21)17-10-11-20-22(13-17)31-15-32-24(20)30-14-18-7-3-6-16-5-1-2-8-19(16)18/h1-13,15H,14H2,(H,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WAPQURUAASMTRW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.14053105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H17F3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=CC=C2CNC3=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 C1=CC=C2C(=C1)C=CC=C2CNC3=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 2021.05.07 430.14053105 32 0 0 0 0 0 0 0 1 -1