3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one

C199H176N54O36 — CID 163537082

IUPAC3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one
SMILESCCCOc1cc(-c2cccc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOC(=O)Cn1cc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCC)c2)cn1.CCOc1cc(-c2cc(N)cc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)nc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)OC)nc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccn[nH]2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cnn(CC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C2CC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(-c2ccc(-c3ccccc3)cc2)nc2nc[nH]c12
InChIInChI=1S/C21H18N4O4.C20H20N6O4.2C20H17N5O4.C19H15N5O4.C18H16N6O4.C18H19N5O3.C17H12N4O.C16H14N6O2.C16H16N4O2.C14H12N4O4/c1-2-8-29-16-10-13(12-4-3-5-14(9-12)21(27)28)6-7-15(16)18-24-19-17(20(26)25-18)22-11-23-19;1-3-29-15-7-12(13-8-23-26(9-13)10-16(27)30-4-2)5-6-14(15)18-24-19-17(20(28)25-18)21-11-22-19;1-3-29-15-8-11(12-5-7-14(21-9-12)20(27)28-2)4-6-13(15)17-24-18-16(19(26)25-17)22-10-23-18;1-2-29-15-8-10(11-5-12(20(27)28)7-13(21)6-11)3-4-14(15)17-24-18-16(19(26)25-17)22-9-23-18;1-2-28-14-7-10(11-4-6-13(19(26)27)20-8-11)3-5-12(14)16-23-17-15(18(25)24-16)21-9-22-17;1-2-28-13-5-10(11-6-21-24(7-11)8-14(25)26)3-4-12(13)16-22-17-15(18(27)23-16)19-9-20-17;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;22-17-14-16(19-10-18-14)20-15(21-17)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-2-24-12-7-9(11-5-6-19-22-11)3-4-10(12)14-20-15-13(16(23)21-14)17-8-18-15;1-2-22-12-7-10(9-3-4-9)5-6-11(12)14-19-15-13(16(21)20-14)17-8-18-15;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-7,9-11H,2,8H2,1H3,(H,27,28)(H2,22,23,24,25,26);5-9,11H,3-4,10H2,1-2H3,(H2,21,22,24,25,28);4-10H,3H2,1-2H3,(H2,22,23,24,25,26);3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2H2,1H3,(H,26,27)(H2,21,22,23,24,25);3-7,9H,2,8H2,1H3,(H,25,26)(H2,19,20,22,23,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);1-10H,(H2,18,19,20,21,22);3-8H,2H2,1H3,(H,19,22)(H2,17,18,20,21,23);5-9H,2-4H2,1H3,(H2,17,18,19,20,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19)
InChIKeyDXXPAIWTSCAIPO-UHFFFAOYSA-N
MW3899.94 g/mol
LogP25.99
Rot. Bonds52

About 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one

3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one (PubChem CID 163537082) has the molecular formula C199H176N54O36 and a molecular weight of 3899.94 g/mol. Its IUPAC name is 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one
PubChem CID163537082
Molecular FormulaC199H176N54O36
Molecular Weight3899.94 g/mol
Exact Mass3897.36
IUPAC Name3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one
SMILESCCCOc1cc(-c2cccc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOC(=O)Cn1cc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCC)c2)cn1.CCOc1cc(-c2cc(N)cc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)nc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)OC)nc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccn[nH]2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cnn(CC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C2CC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(-c2ccc(-c3ccccc3)cc2)nc2nc[nH]c12
InChIInChI=1S/C21H18N4O4.C20H20N6O4.2C20H17N5O4.C19H15N5O4.C18H16N6O4.C18H19N5O3.C17H12N4O.C16H14N6O2.C16H16N4O2.C14H12N4O4/c1-2-8-29-16-10-13(12-4-3-5-14(9-12)21(27)28)6-7-15(16)18-24-19-17(20(26)25-18)22-11-23-19;1-3-29-15-7-12(13-8-23-26(9-13)10-16(27)30-4-2)5-6-14(15)18-24-19-17(20(28)25-18)21-11-22-19;1-3-29-15-8-11(12-5-7-14(21-9-12)20(27)28-2)4-6-13(15)17-24-18-16(19(26)25-17)22-10-23-18;1-2-29-15-8-10(11-5-12(20(27)28)7-13(21)6-11)3-4-14(15)17-24-18-16(19(26)25-17)22-9-23-18;1-2-28-14-7-10(11-4-6-13(19(26)27)20-8-11)3-5-12(14)16-23-17-15(18(25)24-16)21-9-22-17;1-2-28-13-5-10(11-6-21-24(7-11)8-14(25)26)3-4-12(13)16-22-17-15(18(27)23-16)19-9-20-17;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;22-17-14-16(19-10-18-14)20-15(21-17)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-2-24-12-7-9(11-5-6-19-22-11)3-4-10(12)14-20-15-13(16(23)21-14)17-8-18-15;1-2-22-12-7-10(9-3-4-9)5-6-11(12)14-19-15-13(16(21)20-14)17-8-18-15;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-7,9-11H,2,8H2,1H3,(H,27,28)(H2,22,23,24,25,26);5-9,11H,3-4,10H2,1-2H3,(H2,21,22,24,25,28);4-10H,3H2,1-2H3,(H2,22,23,24,25,26);3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2H2,1H3,(H,26,27)(H2,21,22,23,24,25);3-7,9H,2,8H2,1H3,(H,25,26)(H2,19,20,22,23,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);1-10H,(H2,18,19,20,21,22);3-8H,2H2,1H3,(H,19,22)(H2,17,18,20,21,23);5-9H,2-4H2,1H3,(H2,17,18,19,20,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19)
InChIKeyDXXPAIWTSCAIPO-UHFFFAOYSA-N
XLogP25.99
TPSA1286.56 Ų
H-Bond Donors29
H-Bond Acceptors61
Rotatable Bonds52
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003899.94
LogP ≤ 525.99
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1061

Analyze 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one with MolForge

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Related Compounds

2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-fluorobenzoic acid;2-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-5-methoxybenzoic acid;4-[[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]pyridine-3-carboxylic acid;1-[3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-imidazol-5-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)methanone
CID 158457025
2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylic acid;N-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl]-N-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-6-methoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methyl-1H-imidazole-5-carboxamide;N-[2-(2-tert-butylphenoxy)ethyl]-N-methylpyridazine-3-carboxamide;methyl 2-[2-[3,5-bis(trifluoromethyl)phenoxy]ethyl-methylamino]-6-methylpyrimidine-4-carboxylate
CID 159117854
CID 161899486
CID 161899486
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875435
(2S,4R)-1-[2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxypropoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 174199510
(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-imidazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 176976160
(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976646
(2S,4R)-1-[(2S)-2-[7-[[4-[(4S)-5-aza-2-azoniabicyclo[2.2.1]hept-1-en-2-yl]-6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[7-(2-ethylpyrazol-3-yl)-1H-indazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176976745
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxymethyl]imidazol-1-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 132025415
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxymethyl]imidazol-1-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 132025528
N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137387851
3-[4-[3-[2-[2-[2-[3-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[5-amino-1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1,2-dihydrotriazol-5-yl]butyl]-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
CID 146514999

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one?
The IUPAC name of 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one (CID 163537082) is 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one.
What is the SMILES notation for 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one?
The canonical SMILES for 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one is CCCOc1cc(-c2cccc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOC(=O)Cn1cc(-c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)c(OCC)c2)cn1.CCOc1cc(-c2cc(N)cc(C(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)O)nc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccc(C(=O)OC)nc2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2ccn[nH]2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(-c2cnn(CC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C2CC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(-c2ccc(-c3ccccc3)cc2)nc2nc[nH]c12.
What is the InChIKey of 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one?
The InChIKey is DXXPAIWTSCAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4.C20H20N6O4.2C20H17N5O4.C19H15N5O4.C18H16N6O4.C18H19N5O3.C17H12N4O.C16H14N6O2.C16H16N4O2.C14H12N4O4/c1-2-8-29-16-10-13(12-4-3-5-14(9-12)21(27)28)6-7-15(16)18-24-19-17(20(26)25-18)22-11-23-19;1-3-29-15-7-12(13-8-23-26(9-13)10-16(27)30-4-2)5-6-14(15)18-24-19-17(20(28)25-18)21-11-22-19;1-3-29-15-8-11(12-5-7-14(21-9-12)20(27)28-2)4-6-13(15)17-24-18-16(19(26)25-17)22-10-23-18;1-2-29-15-8-10(11-5-12(20(27)28)7-13(21)6-11)3-4-14(15)17-24-18-16(19(26)25-17)22-9-23-18;1-2-28-14-7-10(11-4-6-13(19(26)27)20-8-11)3-5-12(14)16-23-17-15(18(25)24-16)21-9-22-17;1-2-28-13-5-10(11-6-21-24(7-11)8-14(25)26)3-4-12(13)16-22-17-15(18(27)23-16)19-9-20-17;1-2-26-13-9-11(18(25)23-7-3-4-8-23)5-6-12(13)15-21-16-14(17(24)22-15)19-10-20-16;22-17-14-16(19-10-18-14)20-15(21-17)13-8-6-12(7-9-13)11-4-2-1-3-5-11;1-2-24-12-7-9(11-5-6-19-22-11)3-4-10(12)14-20-15-13(16(23)21-14)17-8-18-15;1-2-22-12-7-10(9-3-4-9)5-6-11(12)14-19-15-13(16(21)20-14)17-8-18-15;1-2-22-9-5-7(14(20)21)3-4-8(9)11-17-12-10(13(19)18-11)15-6-16-12/h3-7,9-11H,2,8H2,1H3,(H,27,28)(H2,22,23,24,25,26);5-9,11H,3-4,10H2,1-2H3,(H2,21,22,24,25,28);4-10H,3H2,1-2H3,(H2,22,23,24,25,26);3-9H,2,21H2,1H3,(H,27,28)(H2,22,23,24,25,26);3-9H,2H2,1H3,(H,26,27)(H2,21,22,23,24,25);3-7,9H,2,8H2,1H3,(H,25,26)(H2,19,20,22,23,27);5-6,9-10H,2-4,7-8H2,1H3,(H2,19,20,21,22,24);1-10H,(H2,18,19,20,21,22);3-8H,2H2,1H3,(H,19,22)(H2,17,18,20,21,23);5-9H,2-4H2,1H3,(H2,17,18,19,20,21);3-6H,2H2,1H3,(H,20,21)(H2,15,16,17,18,19).
What are the key properties of 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one?
3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one has a molecular weight of 3899.94 g/mol, XLogP of 25.99, 52 rotatable bonds, 29 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]benzoic acid;2-(4-cyclopropyl-2-ethoxyphenyl)-1,7-dihydropurin-6-one;3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoic acid;2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetic acid;5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylic acid;2-[2-ethoxy-4-(1H-pyrazol-5-yl)phenyl]-1,7-dihydropurin-6-one;2-[2-ethoxy-4-(pyrrolidine-1-carbonyl)phenyl]-1,7-dihydropurin-6-one;ethyl 2-[4-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrazol-1-yl]acetate;methyl 5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyridine-2-carboxylate;3-[4-(6-oxo-1,7-dihydropurin-2-yl)-3-propoxyphenyl]benzoic acid;2-(4-phenylphenyl)-1,7-dihydropurin-6-one is sourced from PubChem (CID 163537082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).