22545209 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 51 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 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 25 25 26 26 27 27 28 28 28 29 7 10 31 10 24 20 23 42 15 44 45 20 24 23 29 8 9 30 11 13 12 14 15 16 32 17 33 18 34 19 35 20 21 36 22 37 21 38 22 39 40 41 25 43 26 46 27 28 29 47 48 49 50 51 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 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 1 1 1 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 49 50 51 5.4641 6.3301 8.9282 7.1962 8.0622 10.6603 4.5981 3.732 4.5981 6.3301 2.866 5.4641 3.732 3.732 7.1962 2 5.4641 2.866 3.732 8.0622 2 4.5981 9.7942 7.1962 9.7942 10.6603 11.5263 10.6603 11.5263 4.5981 5.4641 2.866 6.001 4.269 3.1951 1.4631 6.001 2.866 3.1951 1.4631 4.5981 8.9282 7.1962 6.6592 7.7331 9.2573 12.0632 10.0403 10.6603 11.2803 12.0632 1 -0.5 1 2 -0.5 1 0.5 1 -0.5 0.5 0.5 -1 2 -1 1 1 -2 2.5 -2 0.5 2 -2.5 0.5 -1 -0.5 -1 -0.5 -2 0.5 1.12 1.62 -0.12 -0.69 2.31 -0.69 0.69 -2.31 3.12 -2.31 2.31 -3.12 1.62 -1.62 2.31 2.31 -0.81 -0.81 -2 -2.62 -2 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 23 25 26 27 10 24 20 24 23 29 11 13 12 14 15 16 17 18 19 20 21 22 21 22 25 26 27 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 458 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 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C28C11A043FF096C81000A002366764008280293112A009D8A0387498886862C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-benzhydryl-N6-(4-methyl-2-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-(4-methyl-2-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>-(4-methylpyridin-2-yl)pyrimidine-4,5,6-triamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N-benzhydryl-6-N-(4-methylpyridin-2-yl)pyrimidine-4,5,6-triamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(diphenylmethyl)-N6-(4-methylpyridin-2-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]-(4-methyl-2-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N6/c1-16-12-13-25-19(14-16)28-22-20(24)23(27-15-26-22)29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,24H2,1H3,(H2,25,26,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KKIYZDBIMRRQKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.19059473 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC=C1)NC2=C(C(=NC=N2)NC(C3=CC=CC=C3)C4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC=C1)NC2=C(C(=NC=N2)NC(C3=CC=CC=C3)C4=CC=CC=C4)N 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 2021.10.14 382.19059473 29 0 0 0 0 0 0 0 1 -1