15949746 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 52 53 54 55 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 14 14 15 17 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 28 28 28 29 30 31 12 20 13 15 17 12 16 21 9 16 16 48 49 29 31 30 31 10 11 12 13 14 18 19 32 15 33 20 24 34 35 22 36 23 37 26 38 39 40 25 27 25 41 42 43 44 45 28 46 47 29 30 50 51 52 53 54 55 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 5 10 11 12 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 52 53 54 55 3.8763 9.4908 8.0514 4.1551 5.7731 4.9641 2.866 2 5.4641 6.4422 5.4641 4.4641 7.1854 6.849 7.8435 4.9641 8.965 4.5981 6.3301 8.5126 3.204 4.5981 6.3301 9.774 5.4641 8.2036 3.732 8.8728 3.732 2.866 2 7.1206 6.539 8.6183 9.411 4.0611 6.8671 3.3956 2.6144 3.0124 6.8671 10.1384 10.2756 9.4096 5.4641 7.8219 7.6562 4.4272 5.501 9.3335 9.2876 8.412 4.269 2.866 1.4631 -0.2862 2.075 0.5616 1.4739 1.4739 3.0617 -3.9771 -2.4771 0.5229 0.7308 -0.4771 0.5229 0.0616 1.6443 1.5398 2.0617 0.1549 -0.9771 -0.9771 2.2829 1.7829 -1.9771 -1.9771 0.7427 -2.4771 3.234 -2.4771 3.9771 -3.4771 -1.9771 -3.4771 -0.555 2.1813 -0.3591 -0.2758 -0.6671 -0.6671 2.3726 1.9745 1.1933 -2.2871 0.2411 1.1071 1.2443 -3.0971 3.7226 2.9429 3.3717 3.3717 3.5623 4.4379 4.392 -3.7871 -1.3571 -3.7871 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 8 9 10 10 11 11 14 18 19 22 23 27 27 13 15 29 31 30 31 11 13 14 18 19 15 22 23 25 25 29 30 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 721 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001620000003C400000000000000001F000001E00100000000C8CC19E043F90974C1000A803B57774008280293702A009D821B864D88868F2C0DDF1942508688302C8C9A71C89C09E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(1-ethyl-5-propanoyl-pyrrol-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-[1-ethyl-5-(1-oxopropyl)-3-pyrrolyl]-3-methyl-5-[3-(5-pyrimidinyl)phenyl]-4-imidazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(1-ethyl-5-propanoylpyrrol-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-5-(1-ethyl-5-propanoyl-pyrrol-3-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(1-ethyl-5-propionyl-pyrrol-3-yl)-3-methyl-5-[3-(5-pyrimidyl)phenyl]-2-imidazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N6O2/c1-4-20(30)19-10-18(13-29(19)5-2)23(21(31)28(3)22(24)27-23)17-8-6-7-15(9-17)16-11-25-14-26-12-16/h6-14H,4-5H2,1-3H3,(H2,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMIKRUBWWZOLGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.19607403 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)C1=CC(=CN1CC)C2(C(=O)N(C(=N2)N)C)C3=CC=CC(=C3)C4=CN=CN=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)C1=CC(=CN1CC)C2(C(=O)N(C(=N2)N)C)C3=CC=CC(=C3)C4=CN=CN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.19607403 31 1 0 1 0 0 0 0 1 -1