70234985 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 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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 16 16 17 18 18 18 19 19 20 21 22 22 23 24 25 25 26 26 27 28 14 21 10 15 14 15 18 12 20 15 40 41 17 21 42 22 26 27 23 27 11 12 13 14 29 30 16 31 32 33 17 34 19 35 36 37 20 38 39 23 24 25 24 43 28 44 28 45 46 47 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 1 10 3 11 12 13 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 2 8.8301 5 3.5 5.366 5 7.9641 11.4282 9.6962 4.5 3.5 5.366 4.5 3 4.5 6.232 7.0981 3 7.0981 6.232 8.8301 11.4282 9.6962 10.5622 12.3744 12.3744 10.5622 12.958 3.6077 2.9174 5.12 4.5 3.88 6.232 2.4631 2.69 3.5369 7.635 6.232 4.69 5.62 7.9641 10.5622 12.567 12.567 10.5622 13.578 -0.2985 2.0675 -0.2985 -1.1645 2.0675 -2.0306 0.5675 -0.4325 -0.4325 0.5675 0.5675 1.0675 1.5675 -0.2985 -1.1645 0.5675 1.0675 -2.0306 2.0675 2.5675 1.0675 0.5675 0.5675 1.0675 0.8722 -0.7372 -0.9325 0.0675 1.1781 0.7796 1.5675 2.1875 1.5675 -0.0525 -1.7206 -2.5675 -2.3406 2.3775 3.1875 -2.5675 -2.0306 -0.0525 1.6875 1.4616 -1.3265 -1.5525 0.0675 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 5 5 8 8 8 9 9 10 12 16 17 19 22 22 23 25 26 12 20 22 26 27 23 27 13 16 17 19 20 24 25 24 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 669 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 00000371E07BB0000000000000000000000000000001600000002C588000000000005801F800001E00100000000C88C196043FD0B7CC1800A801357774008280293702A009D821B864D88868FAC0DDF1942508689702C8C9A71C88C08E00000000000000000000000000000000000000000000 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]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]-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]pyrrolo[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]pyrrolo[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]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]pyrrolo[1,2-c]pyrimidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N7O2/c1-19(10-16(27)25(2)18(20)24-19)15-8-12(5-6-21-15)23-17(28)14-9-13-4-3-7-26(13)11-22-14/h3-9,11H,10H2,1-2H3,(H2,20,24)(H,21,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FPXGCKBAGQZENT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.16002287 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N7O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.4 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 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 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 2021.05.07 377.16002287 28 1 0 1 0 0 0 0 1 -1