60167834 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 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 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 7 8 10 9 13 36 12 17 13 16 16 21 7 8 9 29 30 31 32 33 34 35 11 12 15 37 38 14 21 22 17 39 19 40 20 23 24 41 20 26 25 42 43 44 45 46 47 48 49 50 51 27 52 28 53 28 54 55 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 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 4.5981 7.5549 2.866 9.2869 10.1529 5.8228 5.564 4.8569 6.6888 3.732 2.866 3.732 8.4209 8.4209 2 10.1529 2 10.1529 11.019 11.019 9.2869 7.5549 10.1529 9.2869 11.885 11.885 12.751 12.751 6.3147 5.4035 6.1629 5.0174 4.258 7.0874 6.2903 7.5549 2.866 4.269 1.4631 1.4631 10.6899 9.2869 7.8649 7.0179 7.2449 9.533 10.1529 10.7729 9.5969 8.75 8.9769 11.885 11.885 13.288 13.288 -0.3536 0.3536 -2.3535 0.3536 1.8536 0.3536 -0.6124 0.6124 0.8536 -0.8536 -0.3536 -1.8536 0.8536 1.8536 -0.8536 0.8536 -1.8536 -1.1464 0.3536 -0.6464 2.3535 2.3535 -2.1465 -0.6464 -1.1464 0.8536 -0.6464 0.3536 -0.0239 -1.2112 -0.7728 1.2112 0.7728 1.3285 1.3285 -0.2664 0.2664 -2.1636 -0.5436 -2.1636 -1.4564 2.9736 2.8905 2.6636 1.8166 -2.1465 -2.7664 -2.1465 -0.1095 -0.3364 -1.1834 -1.7664 1.4736 -0.9564 0.6636 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 10 10 11 13 14 15 19 19 20 25 26 27 12 17 13 16 16 21 11 12 15 14 21 17 20 26 25 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 478 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 00000371E07B80000000000000000000000000005800000000003C588000000000000001F000001C00100000000D08C11B043FF097C81000A002366764008280293112A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[[1-(3-pyridyl)azetidin-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-azetidinyl]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-ylazetidin-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-ylazetidin-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-ylazetidin-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)azetidin-3-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N5/c1-16(2)20-8-4-5-9-21(20)23-25-11-17(3)22(27-23)26-12-18-14-28(15-18)19-7-6-10-24-13-19/h4-11,13,16,18H,12,14-15H2,1-3H3,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGXLDSUKBYSMGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.22664588 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2CN(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=C1NCC2CN(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 2021.05.07 373.22664588 28 0 0 0 0 0 0 0 1 -1