60167855 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 55 56 57 58 59 60 61 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 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 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 29 29 30 31 31 32 13 16 44 11 13 15 26 27 11 20 30 32 7 9 10 33 8 12 11 14 34 35 36 37 38 39 17 40 15 19 41 20 18 42 43 19 45 21 22 46 47 24 48 25 49 24 25 28 50 51 52 53 54 55 56 57 29 30 31 58 59 32 60 61 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 7.1962 8.9282 7.1962 9.7942 2.866 9.7942 10.6603 10.6603 9.7942 8.9282 9.7942 11.5263 8.0622 11.5263 8.0622 7.1962 12.3923 6.3301 12.3923 8.9282 6.3301 5.4641 4.5981 5.4641 4.5981 7.1962 6.3301 3.732 2.866 3.732 2 2 9.2573 9.1742 9.7942 10.4142 9.2382 8.3913 8.6182 11.5263 11.5263 7.4082 7.8067 6.6592 12.9292 12.9292 8.9282 6.8671 5.4641 5.4641 4.0611 7.8162 7.1962 6.5762 6.0201 5.7932 6.6401 2.866 4.269 1.4631 1.4631 0.75 0.75 2.75 2.25 -3.75 -0.75 -0.25 0.75 -1.75 -0.25 1.25 -0.75 1.25 1.25 2.25 -0.25 -0.25 -0.75 0.75 2.75 -1.75 -0.25 -1.75 -2.25 -0.75 3.75 2.25 -2.25 -1.75 -3.25 -2.25 -3.25 -1.06 -1.75 -2.37 -1.75 0.2869 0.06 -0.7869 -1.37 1.87 -0.8326 -0.1423 1.06 -0.56 1.06 3.37 -2.06 0.37 -2.87 -0.44 3.75 4.37 3.75 2.7869 1.94 1.7131 -1.13 -3.56 -1.94 -3.56 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 4 4 5 5 7 7 8 12 13 14 15 17 18 18 21 22 23 23 28 28 29 31 11 13 11 20 30 32 8 12 14 17 15 19 20 19 21 22 24 25 24 25 29 30 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000D08C11B043FF097C81000A002366764008280293112A009D8A03874988868E2C0D9D1942408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-N5,N5-dimethyl-N4-[[4-(3-pyridyl)phenyl]methyl]pyrimidine-4,5-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N5,N5-dimethyl-2-(2-propan-2-ylphenyl)-N4-[[4-(3-pyridinyl)phenyl]methyl]pyrimidine-4,5-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-<I>N</I>,5-<I>N</I>-dimethyl-2-(2-propan-2-ylphenyl)-4-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-N,5-N-dimethyl-2-(2-propan-2-ylphenyl)-4-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N5,N5-dimethyl-2-(2-propan-2-ylphenyl)-N4-[(4-pyridin-3-ylphenyl)methyl]pyrimidine-4,5-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-o-cumenyl-4-[[4-(3-pyridyl)benzyl]amino]pyrimidin-5-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29N5/c1-19(2)23-9-5-6-10-24(23)26-30-18-25(32(3)4)27(31-26)29-16-20-11-13-21(14-12-20)22-8-7-15-28-17-22/h5-15,17-19H,16H2,1-4H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPNIYJAIHGHHOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.24229595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.24229595 32 0 0 0 0 0 0 0 1 -1