969472 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 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 19 21 22 22 23 23 24 25 25 26 26 27 15 16 16 20 11 12 16 13 14 17 15 20 21 18 23 19 24 21 26 13 28 29 14 30 31 32 33 34 35 18 36 37 38 39 19 20 22 25 40 24 41 42 27 43 27 44 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 15 2 18 7 36 2 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 9.2619 4.9889 3.3426 4.9889 4.6318 5.2531 5.2619 2.866 2.866 6.7619 3.9639 5.6103 4.2746 5.9209 4.6783 4.3211 5.5637 3.732 3.732 4.6783 6.2619 6.7619 2 2 7.7619 7.7619 8.2619 3.417 3.5814 5.6308 6.2241 4.254 3.6608 6.4678 6.3035 4.2408 6.1531 5.7564 4.9744 6.4519 1.4631 1.4631 8.0719 8.0719 -2.2732 -0.5179 0.0201 -4.0284 1.1769 3.0779 -2.2732 -1.2732 -3.2732 -1.4072 1.9212 1.3831 2.8717 2.3336 -1.4685 0.2264 4.0284 -1.7732 -2.7732 -3.0779 -2.2732 -3.1392 -1.7732 -2.7732 -3.1392 -1.4072 -2.2732 2.2132 1.4333 0.7634 1.2958 3.4914 2.959 2.0416 2.8215 -1.0291 3.8358 4.6178 4.2211 -3.6762 -1.4632 -3.0832 -3.6762 -0.8702 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 9 9 10 10 15 18 21 22 23 25 26 18 23 19 24 21 26 2 19 22 25 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000001600000002C58B000000000005801E000001E0200000000080AE196263FB893081400A80137777C0482802D37172009D821B87ED88A66FAC1FBB9DD31886E8702D8E9663600000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-1-piperazinecarboxylic acid [(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7<I>S</I>)-6-(5-chloropyridin-2-yl)-5-oxo-7<I>H</I>-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7S)-6-(5-chloranylpyridin-2-yl)-5-oxidanylidene-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylpiperazine-1-carboxylic acid [(7S)-6-(5-chloro-2-pyridyl)-5-keto-7H-pyrrolo[3,4-b]pyrazin-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GBBSUAFBMRNDJC-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.1050661 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17ClN6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.1050661 27 1 1 0 0 0 0 0 1 1