19150307 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 52 53 54 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 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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 26 27 27 28 28 29 29 29 30 7 8 11 12 13 35 8 23 13 23 10 44 45 11 28 9 31 32 10 15 16 13 19 14 33 34 17 18 24 36 25 37 21 38 22 39 27 40 21 22 29 41 42 43 26 46 26 47 48 30 49 30 50 51 52 53 54 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 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 52 53 54 7.1962 5.4641 8.0622 7.1962 5.4641 8.0622 6.3301 7.1962 6.3301 6.3301 8.0622 5.4641 6.3301 4.5981 5.4641 7.1962 4.5981 3.732 8.9282 2.866 3.732 2.866 8.0622 5.4641 7.1962 6.3301 9.7942 8.9282 2 9.7942 5.7196 6.1181 5.6762 6.0747 4.9272 4.9272 7.7331 5.135 3.732 8.9282 3.732 2.3291 8.5991 4.9272 5.4641 4.9272 7.7331 6.3301 10.3312 8.9282 1.69 1.4631 2.31 10.3312 1.25 -1.75 -0.25 -1.75 0.25 2.75 1.75 0.25 2.75 -0.25 1.75 -2.75 -1.25 -3.25 3.25 3.25 -4.25 -2.75 1.25 -4.25 -4.75 -3.25 -1.25 4.25 4.25 4.75 1.75 3.25 -4.75 2.75 1.8577 1.1674 -3.3326 -2.6423 -1.44 2.94 2.94 -4.56 -2.13 0.63 -5.37 -2.94 -1.56 -0.06 0.87 4.56 4.56 5.37 1.44 3.87 -4.2131 -5.06 -5.2869 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 8 9 9 10 11 14 14 15 16 17 18 19 20 20 24 25 27 28 8 23 13 23 11 28 10 15 16 13 19 17 18 24 25 21 22 27 21 22 26 26 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 488 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000C08C11A043FF097C81000A002366764008280293112A009D8A03874988868E2C0D9D1942408688002C8C8271080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-benzyl-N6-(p-tolylmethyl)-N4-(2-pyridyl)pyrimidine-4,5,6-triamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N6-[(4-methylphenyl)methyl]-N4-(phenylmethyl)-N4-(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>-benzyl-6-<I>N</I>-[(4-methylphenyl)methyl]-4-<I>N</I>-pyridin-2-ylpyrimidine-4,5,6-triamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N-benzyl-6-N-[(4-methylphenyl)methyl]-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N6-[(4-methylphenyl)methyl]-N4-(phenylmethyl)-N4-pyridin-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-[(4-methylbenzyl)amino]pyrimidin-4-yl]-benzyl-(2-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H24N6/c1-18-10-12-19(13-11-18)15-27-23-22(25)24(29-17-28-23)30(21-9-5-6-14-26-21)16-20-7-3-2-4-8-20/h2-14,17H,15-16,25H2,1H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UHXYSMTURMEQMD-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 2021.10.14 396.20624479 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H24N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.20624479 30 0 0 0 0 0 0 0 1 -1