69737850 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 17 17 18 21 22 23 23 24 24 25 26 26 27 10 20 32 9 25 34 16 21 13 25 19 20 20 22 19 41 42 11 15 21 13 14 14 17 19 22 15 16 23 18 28 29 24 18 30 31 33 35 26 36 27 37 38 27 39 40 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 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 8.9962 12.5405 4.666 12.5405 7.2641 8.1301 5.5321 5.5321 11.5942 9.8622 6.3981 3.8 11.5942 10.7282 4.666 3.8 9.8622 10.7282 6.3981 8.1301 5.5321 7.2641 2.9061 2.9061 13.1241 2 2 10.7282 4.666 9.3252 10.7282 8.9962 6.069 12.7331 7.2641 2.9132 2.9132 13.7441 1.4643 1.4643 5.5321 4.9951 1.4573 1.2621 -2.0427 -0.3474 1.4573 -0.0427 1.4573 -0.5427 0.9573 0.9573 -0.0427 -0.5427 -0.0427 1.4573 -0.0427 -1.5427 -0.0427 -0.5427 0.9573 0.9573 -1.5427 -0.5427 -0.008 -2.0773 0.4573 -0.5219 -1.5635 2.0773 0.5773 -0.3527 -1.1627 2.0773 -1.8527 1.8514 -1.1627 0.612 -2.6973 0.4573 -0.2098 -1.8756 2.0773 1.1473 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 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 16 17 23 24 26 9 25 16 21 13 25 19 20 20 22 15 21 13 14 14 17 19 22 15 16 23 18 24 18 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C07B80000000000000000000000000000001600000003C7881000000000058B1FE00001C00100000000C08C11E043DF0F6C99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E80008000040200200001000008040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-(3H-benzimidazol-5-yl)-5-(3-quinolyl)pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-(3H-benzimidazol-5-yl)-5-(3-quinolinyl)pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>N</I>-(3<I>H</I>-benzimidazol-5-yl)-5-quinolin-3-ylpyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-N-(3H-benzimidazol-5-yl)-5-quinolin-3-ylpyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-(3H-benzimidazol-5-yl)-5-quinolin-3-yl-pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-5-(3-quinolyl)pyrimidin-2-yl]-(3H-benzimidazol-5-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15N7/c21-19-15(13-7-12-3-1-2-4-16(12)22-9-13)10-23-20(27-19)26-14-5-6-17-18(8-14)25-11-24-17/h1-11H,(H,24,25)(H3,21,23,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXZKEOFQLZNAQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.13889351 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)C3=CN=C(N=C3N)NC4=CC5=C(C=C4)N=CN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(C=N2)C3=CN=C(N=C3N)NC4=CC5=C(C=C4)N=CN5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.13889351 27 0 0 0 0 0 0 0 1 -1