68236399 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 9 8 8 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 1 1 1 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 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 17 18 19 19 20 20 20 21 22 22 23 24 25 26 26 26 27 28 29 30 30 30 17 14 23 10 15 14 15 20 15 42 43 18 23 44 22 28 29 24 29 11 12 13 14 31 32 16 17 33 34 35 18 36 19 21 21 37 38 39 40 41 25 27 24 25 45 27 28 30 46 47 48 49 50 51 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 10 4 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 48 49 50 51 2 3.232 6.3301 4.732 4.732 6.232 5.4641 8.9282 7.1962 3.732 3.232 3.732 2.866 3.732 5.232 4.5981 2.866 4.5981 2.866 5.232 3.732 8.9282 6.3301 7.1962 8.0622 10.458 9.8744 9.8744 8.0622 11.458 2.7571 2.7571 2.556 2.3291 3.176 5.135 2.3291 5.769 5.542 4.6951 3.732 6.542 6.542 5.4641 8.0622 10.067 10.067 8.0622 11.458 12.078 11.458 -0.049 3.549 -0.549 0.951 2.683 1.817 -2.049 -3.049 -3.049 0.951 1.817 -0.049 0.451 2.683 1.817 -0.549 -0.549 -1.549 -1.549 3.549 -2.049 -2.049 -1.549 -2.049 -1.549 -2.549 -1.7443 -3.3538 -3.549 -2.549 2.2155 1.4185 0.9879 0.141 -0.086 -0.239 -1.859 3.239 4.086 3.859 -2.669 2.3539 1.28 -2.669 -0.929 -1.155 -3.9431 -4.169 -3.169 -2.549 -1.929 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 12 12 16 17 18 19 22 22 24 26 26 22 28 29 24 29 13 16 17 18 19 21 21 25 27 25 27 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 732 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 00000371E07BB1000000000000000000000000000001600000003C408000000000005801F000001F00100000000C88C19E0C3FD0B7CC1800A803357774008280293702A009D821B864D88868FAC0DDF1942508689702C8C9A71C88C08E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluoro-phenyl]-6-methyl-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-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-6-methyl-3-pyrrolo[1,2-c]pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(2-amino-1,4-dimethyl-6-oxo-5<I>H</I>-pyrimidin-4-yl)-4-fluorophenyl]-6-methylpyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-6-methylpyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-azanyl-1,4-dimethyl-6-oxidanylidene-5H-pyrimidin-4-yl)-4-fluoranyl-phenyl]-6-methyl-pyrrolo[1,2-c]pyrimidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(2-amino-6-keto-1,4-dimethyl-5H-pyrimidin-4-yl)-4-fluoro-phenyl]-6-methyl-pyrrolo[1,2-c]pyrimidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21FN6O2/c1-12-6-14-8-17(24-11-28(14)10-12)19(30)25-13-4-5-16(22)15(7-13)21(2)9-18(29)27(3)20(23)26-21/h4-8,10-11H,9H2,1-3H3,(H2,23,26)(H,25,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYLQHZNMDAZRCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.17100210 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21FN6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN2C=NC(=CC2=C1)C(=O)NC3=CC(=C(C=C3)F)C4(CC(=O)N(C(=N4)N)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN2C=NC(=CC2=C1)C(=O)NC3=CC(=C(C=C3)F)C4(CC(=O)N(C(=N4)N)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.17100210 30 1 0 1 0 0 0 0 1 -1