1253520 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 20 21 22 22 23 23 24 24 26 26 26 27 28 28 28 29 29 29 25 8 9 14 10 11 30 9 15 10 17 12 25 35 13 25 36 21 10 16 18 13 16 19 20 26 17 22 31 24 19 32 33 21 34 28 23 37 27 29 27 38 39 40 41 42 43 44 45 46 47 48 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8.9601 7.2622 7.2622 5.5301 5.5301 8.8652 7.4714 8.1757 6.3961 6.3961 7.2622 8.1282 7.2622 7.3667 4.6641 8.1282 4.6641 6.3961 6.3961 8.3448 8.8448 3.7702 2.8641 3.7702 8.4601 6.6236 2.8641 9.8394 2 7.7991 8.6651 5.8592 5.8592 8.597 9.4719 7.0573 3.7773 3.7773 6.2087 6.1628 7.0384 2.3284 9.9042 10.456 9.7746 1.6879 1.4643 2.3121 4.3023 -2.6386 -0.6386 -2.6386 -0.6386 2.5285 3.3332 -2.2319 -2.1386 -1.1386 0.3614 1.8614 2.3614 -3.6331 -2.1386 0.8614 -1.1386 0.8614 1.8614 -3.8411 -2.975 -2.6733 -2.1594 -0.604 3.4362 -4.3023 -1.1178 -2.8705 -2.6628 -0.9486 0.5514 0.5514 2.1714 -4.4074 2.4006 3.7947 -3.2932 0.016 -3.8415 -4.7171 -4.763 -0.8057 -3.4871 -2.8057 -2.2539 -2.127 -2.9748 -3.1985 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 14 15 15 17 18 20 22 23 24 8 14 9 15 10 17 12 25 13 25 21 10 16 18 13 16 19 20 17 22 24 19 21 23 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 618 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07BA000000000000000000000000000000162C000003C6080000000000058B1FC00001E00180000000C08811E0033F0B2C81000AA032662740092842D2112201D98203074988860E2C0D9D194A408689C02C8C8271080000E08008040040000201001008008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methyl-quinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-(3,5-dimethyl-1-pyrazolyl)-6-methyl-2-quinoxalinyl]amino]-1,3-dihydrobenzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methylquinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methylquinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methyl-quinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methyl-quinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19N7O/c1-11-4-6-15-17(8-11)24-20(28-13(3)9-12(2)27-28)19(23-15)22-14-5-7-16-18(10-14)26-21(29)25-16/h4-10H,1-3H3,(H,22,23)(H2,25,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXYWXGIMQSDKDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.16510826 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19N7O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=N2)N3C(=CC(=N3)C)C)NC4=CC5=C(C=C4)NC(=O)N5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(C=C1)N=C(C(=N2)N3C(=CC(=N3)C)C)NC4=CC5=C(C=C4)NC(=O)N5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.16510826 29 0 0 0 0 0 0 0 1 -1