19145445 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 22 23 24 24 25 25 26 27 27 28 7 10 30 10 23 20 24 41 15 43 44 20 23 26 28 8 9 29 11 13 12 14 15 16 31 17 32 18 33 19 34 20 21 35 22 36 21 37 22 38 39 40 42 25 26 27 45 46 28 47 48 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 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 5.4641 6.3301 8.9282 7.1962 8.0622 11.5263 4.5981 3.732 4.5981 6.3301 3.732 3.732 2.866 5.4641 7.1962 2.866 3.732 2 5.4641 8.0622 2 4.5981 7.1962 9.7942 9.7942 10.6603 10.6603 11.5263 4.5981 5.4641 4.269 3.1951 2.866 6.001 2.866 3.1951 1.4631 6.001 1.4631 4.5981 8.9282 7.1962 6.6592 7.7331 9.2573 10.6603 10.6603 12.0632 1 -0.5 1 2 -0.5 0.5 0.5 1 -0.5 0.5 2 -1 0.5 -1 1 2.5 -2 1 -2 0.5 2 -2.5 -1 0.5 -0.5 1 -1 -0.5 1.12 1.62 2.31 -0.69 -0.12 -0.69 3.12 -2.31 0.69 -2.31 2.31 -3.12 1.62 -1.62 2.31 2.31 -0.81 1.62 -1.62 -0.81 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 5 5 6 6 8 8 9 9 10 11 12 13 14 15 16 17 18 19 24 24 25 27 10 23 20 23 26 28 11 13 12 14 15 16 17 18 19 20 21 22 21 22 25 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C28C11A043DF096C81000A002366764008280293112A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-benzhydryl-N6-(3-pyridyl)pyrimidine-4,5,6-triamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(diphenylmethyl)-N6-(3-pyridinyl)pyrimidine-4,5,6-triamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>N</I>-benzhydryl-6-<I>N</I>-pyridin-3-ylpyrimidine-4,5,6-triamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N-benzhydryl-6-N-pyridin-3-ylpyrimidine-4,5,6-triamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(diphenylmethyl)-N6-pyridin-3-yl-pyrimidine-4,5,6-triamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-6-(benzhydrylamino)pyrimidin-4-yl]-(3-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N6/c23-19-21(27-18-12-7-13-24-14-18)25-15-26-22(19)28-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,23H2,(H2,25,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZAJDPZDUAUTUFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.17494466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=NC=NC(=C3N)NC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=NC=NC(=C3N)NC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.17494466 28 0 0 0 0 0 0 0 1 -1