59178108 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 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17 19 19 19 20 20 21 21 22 23 23 24 25 26 26 26 27 27 27 28 28 29 8 9 12 10 11 13 12 17 16 18 44 20 25 48 18 25 18 29 10 30 31 11 32 33 34 35 36 37 14 38 39 40 15 41 16 42 17 43 21 22 26 22 23 24 27 45 24 46 47 28 49 50 51 52 53 54 29 55 56 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 12.3923 14.1244 11.5263 8.9282 5.4641 7.1962 8.0622 13.2583 12.3923 14.1244 13.2583 11.5263 14.9904 10.6603 9.7942 9.7942 10.6603 8.0622 3.732 4.5981 2.866 4.5981 3.732 2.866 6.3301 3.732 2 6.3301 7.1962 12.8598 13.6569 12.1803 11.7817 14.3364 14.7349 13.6569 12.8598 15.3004 15.5273 14.6804 10.6603 9.2573 10.6603 8.9282 5.135 3.732 2.3291 5.4641 4.352 3.732 3.112 2.31 1.4631 1.69 5.7932 7.1962 0.56 1.56 -0.94 -1.44 -1.44 -1.44 0.06 0.06 1.56 0.56 2.06 0.06 2.06 0.56 0.06 -0.94 -1.44 -0.94 0.56 -0.94 0.06 0.06 -1.44 -0.94 -0.94 1.56 0.56 0.06 0.56 -0.4149 -0.4149 2.1426 1.4523 -0.0226 0.6677 2.5349 2.5349 1.5231 2.37 2.5969 1.18 0.37 -2.06 -2.06 0.37 -2.06 -1.25 -2.06 1.56 2.18 1.56 1.0969 0.87 0.0231 0.37 1.18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 12 14 15 16 19 19 20 20 21 23 25 28 12 17 18 25 18 29 14 15 16 17 21 22 22 23 24 24 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 496 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C58B100000000000001F000001C00100000000C08C11A043FF097C81000A002366764008280293112A009D8203874988868E2C0D9D1942408689002C8C8271080800E88000040001000001000008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3,4-dimethylphenyl)-N2-[6-(4-methylpiperazin-1-yl)-3-pyridyl]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3,4-dimethylphenyl)-N2-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-(3,4-dimethylphenyl)-2-<I>N</I>-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(3,4-dimethylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(3,4-dimethylphenyl)-N2-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(3,4-dimethylanilino)pyrimidin-2-yl]-[6-(4-methylpiperazino)-3-pyridyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N7/c1-16-4-5-18(14-17(16)2)25-20-8-9-23-22(27-20)26-19-6-7-21(24-15-19)29-12-10-28(3)11-13-29/h4-9,14-15H,10-13H2,1-3H3,(H2,23,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVECOIQVHBAAMP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.23279389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCN(CC4)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CN=C(C=C3)N4CCN(CC4)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.23279389 29 0 0 0 0 0 0 0 1 -1