60167852 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 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 8 9 11 10 13 39 13 17 14 18 17 22 7 8 10 30 9 31 32 33 34 35 36 37 38 12 14 16 40 15 41 22 23 18 42 19 44 21 26 21 24 25 43 27 45 46 47 48 49 50 51 52 53 54 29 56 28 55 29 57 58 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 8 10 30 3 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 3.808 6.6227 8.3548 2 9.2208 4.8907 3.9771 4.7861 3.308 5.7567 3.4013 3.989 7.4888 2.4067 7.4888 3.5823 9.2208 2.5878 10.0868 9.2208 10.0868 8.3548 6.6227 9.2208 8.3548 10.9528 10.9528 11.8189 11.8189 4.8582 4.2871 3.4755 4.851 5.4061 2.8931 2.8064 6.1552 5.3582 6.6227 4.6056 2.0423 3.9467 9.7577 2.3356 8.3548 6.9327 6.0858 6.3127 8.6008 9.2208 9.8408 8.6648 7.8178 8.0448 10.9528 10.9528 12.3558 12.3558 -0.2309 0.9715 0.9715 -2.1625 2.4715 0.9715 1.3783 -0.023 0.6351 1.4715 -1.1444 -1.9535 1.4715 -1.249 2.4715 -2.867 1.4715 -2.9715 0.9715 -0.5285 -0.0285 2.9715 2.9715 -1.5285 -0.0285 1.4715 -0.5285 -0.0285 0.9715 1.5907 1.9152 1.7427 -0.6396 -0.023 1.0959 0.2707 1.9465 1.9465 0.3515 -1.8886 -0.7474 -3.3686 -0.8385 -3.5379 3.5915 3.5085 3.2815 2.4346 -1.5285 -2.1485 -1.5285 0.5085 0.2815 -0.5654 -1.1485 2.0915 -0.3385 1.2815 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 11 11 12 13 15 16 19 19 21 26 27 28 13 17 14 18 17 22 10 12 14 16 15 22 18 21 26 27 29 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C588000000000000001F000001C00100000000D08C11B043FF097C81000A002366764008280293112A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[[1-(3-pyridyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[1-(3-pyridinyl)-3-pyrrolidinyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[(1-pyridin-3-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[(1-pyridin-3-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[[1-(3-pyridyl)pyrrolidin-3-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H29N5/c1-17(2)21-8-4-5-9-22(21)24-26-13-18(3)23(28-24)27-14-19-10-12-29(16-19)20-7-6-11-25-15-20/h4-9,11,13,15,17,19H,10,12,14,16H2,1-3H3,(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODIHEANAILYKHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.24229595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2CCN(C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2CCN(C2)C3=CN=CC=C3)C4=CC=CC=C4C(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 2021.05.07 387.24229595 29 1 0 1 0 0 0 0 1 -1