70231913 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 17 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 17 17 18 19 19 19 20 20 21 22 23 23 24 25 26 26 27 27 28 29 15 22 11 16 15 16 19 13 21 16 41 42 18 22 43 23 27 28 24 28 12 13 14 15 30 31 17 32 33 34 18 35 20 36 37 38 21 39 40 24 25 26 25 44 29 45 29 46 47 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 11 4 12 13 14 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 10.592 2.366 5.4641 3.866 3.866 2 5.366 4.5981 8.0622 6.3301 2.866 2.366 2.866 2 2.866 4.366 3.732 3.732 4.366 2.866 2 5.4641 8.0622 6.3301 7.1962 9.0084 9.0084 7.1962 9.592 1.8911 1.8911 1.69 1.4631 2.31 4.269 4.903 4.676 3.8291 2.866 1.4631 5.676 5.676 4.5981 7.1962 9.201 9.201 7.1962 -2.549 3.549 -0.549 0.951 2.683 -0.549 1.817 -2.049 -3.049 -3.049 0.951 1.817 -0.049 0.451 2.683 1.817 -0.549 -1.549 3.549 -2.049 -1.549 -1.549 -2.049 -2.049 -1.549 -1.7443 -3.3538 -3.549 -2.549 2.2155 1.4185 0.9879 0.141 -0.086 -0.239 3.239 4.086 3.859 -2.669 -1.859 2.3539 1.28 -2.669 -0.929 -1.155 -3.9431 -4.169 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 6 6 9 9 9 10 10 11 13 17 18 20 23 23 24 26 27 13 21 23 27 28 24 28 14 17 18 20 21 25 26 25 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 704 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000002C588000000000005801F800001E02100000000C8AC196243FD0B7CC1800A801357774008280293707A009D821B866D88868FAC1DFF1D42508689702C8C9A71C88C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridyl]-6-chloro-pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]-6-chloro-3-pyrrolo[1,2-c]pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(2-amino-1,4-dimethyl-6-oxo-5<I>H</I>-pyrimidin-4-yl)pyridin-4-yl]-6-chloropyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)pyridin-4-yl]-6-chloropyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl)pyridin-4-yl]-6-chloranyl-pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-amino-6-keto-1,4-dimethyl-5H-pyrimidin-4-yl)-4-pyridyl]-6-chloro-pyrrolo[1,2-c]pyrimidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18ClN7O2/c1-19(8-16(28)26(2)18(21)25-19)15-6-12(3-4-22-15)24-17(29)14-7-13-5-11(20)9-27(13)10-23-14/h3-7,9-10H,8H2,1-2H3,(H2,21,25)(H,22,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKAAZIXAHRXYCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.1210505 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18ClN7O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(=O)N(C(=N1)N)C)C2=NC=CC(=C2)NC(=O)C3=CC4=CC(=CN4C=N3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(=O)N(C(=N1)N)C)C2=NC=CC(=C2)NC(=O)C3=CC4=CC(=CN4C=N3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.1210505 29 1 0 1 0 0 0 0 1 -1