58367772 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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 17 18 19 20 15 20 9 10 13 18 21 19 21 21 29 30 9 11 12 15 11 14 22 18 19 16 23 17 24 20 17 25 26 27 28 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 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 4.6318 5.9674 3.3426 3.732 7.7619 7.7619 9.2619 5.2619 4.6783 3.732 4.6783 6.2619 2.866 2.866 4.9889 2 2 6.7619 6.7619 4.3211 8.2619 4.8709 2.866 2.866 1.4631 1.4631 6.4519 6.4519 9.5719 9.5719 -2.225 -0.7364 -1.0683 0.725 0.359 2.0911 1.225 1.225 0.4203 1.725 2.0298 1.225 0.225 2.225 -0.5302 0.725 1.725 0.359 2.0911 -1.2745 1.225 2.6191 -0.395 2.845 0.415 2.035 -0.1779 2.628 1.762 0.6881 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 6 8 8 10 10 12 12 13 14 16 9 10 13 18 21 19 21 9 11 11 14 18 19 16 17 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0000400000000000000000000000001600000002C580000000000005801F800001E02100000000C0EC19E043DD0B74C1800A803F47F64008280293702A009D821B866D8C828FAC1DDF1842508688002C8C9271889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxo-acetyl chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-amino-5-pyrimidinyl)-3-indolizinyl]-2-oxoacetyl chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxoacetyl chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxoacetyl chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-azanylpyrimidin-5-yl)indolizin-3-yl]-2-oxidanylidene-ethanoyl chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-keto-acetyl chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9ClN4O2/c15-13(21)12(20)11-10(8-6-17-14(16)18-7-8)5-9-3-1-2-4-19(9)11/h1-7H,(H2,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IEQYUZHKERZBDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.0414032 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.70 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=CC(=C(N2C=C1)C(=O)C(=O)Cl)C3=CN=C(N=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=CC(=C(N2C=C1)C(=O)C(=O)Cl)C3=CN=C(N=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.0414032 21 0 0 0 0 0 0 0 1 -1