71762207 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 17 17 18 19 19 20 20 21 22 22 23 23 24 25 26 26 27 28 30 30 31 31 32 33 33 33 12 14 34 16 29 42 16 25 18 27 24 46 47 29 30 29 32 12 13 20 17 16 19 15 22 18 23 21 35 24 21 36 25 37 38 27 39 26 40 28 41 28 43 44 45 31 33 32 48 49 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 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 7.5989 8.5873 9.5988 5.1532 6.9016 7.8192 2.5551 2.5333 7.7502 8.6335 6.0192 5.1532 6.0192 4.2871 4.2871 6.9131 4.2871 3.4211 5.1532 6.9131 4.2871 3.4211 5.1972 3.4051 7.8192 5.2052 2.5551 4.3031 7.7618 8.6104 9.4821 9.4937 8.5988 5.6901 3.7502 5.1532 6.906 3.7502 3.4211 5.7305 8.355 6.3611 5.7433 2.0182 4.3007 2.5262 2 10.0155 10.0342 -5.0914 -6.1029 -5.1145 1.9515 -2.0831 -0.5693 3.4515 5.4829 -3.593 -2.1032 0.4515 0.9515 -0.5485 2.4515 3.4515 -1.0832 0.4515 3.9515 -1.0485 0.9861 -0.5485 1.9515 3.9583 4.993 0.4723 4.9999 2.4515 5.5207 -2.5931 -4.103 -3.6131 -2.6131 -5.103 2.2615 0.7615 -1.6685 1.6061 -0.8585 1.3315 3.6421 0.7844 -2.3869 5.3078 2.1415 6.1407 6.1029 5.1667 -3.9293 -2.3094 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 6 6 7 7 9 9 10 10 11 11 11 12 13 13 14 14 15 15 17 18 19 20 22 23 24 26 30 31 16 25 18 27 29 30 29 32 12 13 20 17 16 19 15 22 18 23 21 24 21 25 27 26 28 28 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B81800000000000000000000000000000000000003C78B1020000000000B1FE00001D00100000000C08C11E143DF0F6C81000A003366764008280293112A009D8203874988868E2C0D9D1942408689002C8C8271080800E80000040001200200000008000240040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-5-isoquinolyl]quinoline-4,8-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[1-[[4-(trifluoromethyl)-2-pyrimidinyl]amino]-5-isoquinolinyl]quinoline-4,8-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]isoquinolin-5-yl]quinoline-4,8-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]isoquinolin-5-yl]quinoline-4,8-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]isoquinolin-5-yl]quinoline-4,8-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (8-amino-4-quinolyl)-[1-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-5-isoquinolyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H16F3N7/c24-23(25,26)19-9-12-30-22(32-19)33-21-14-3-2-6-17(13(14)7-10-29-21)31-18-8-11-28-20-15(18)4-1-5-16(20)27/h1-12H,27H2,(H,28,31)(H,29,30,32,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXMSGTXQIKEWHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.14192803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H16F3N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=CN=C2C(=C1)N)NC3=CC=CC4=C3C=CN=C4NC5=NC=CC(=N5)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=CN=C2C(=C1)N)NC3=CC=CC4=C3C=CN=C4NC5=NC=CC(=N5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.14192803 33 0 0 0 0 0 0 0 1 -1