2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one

C181H175F2N47O15S2 — CID 158463501

IUPAC2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one
SMILESCC(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC(C)C)cc1.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc21.CCc1nnc2n(C)c(=O)c3c(Nc4ccccc4)n(Cc4ccc(-c5cccc(C)n5)cc4)nc3n12.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nnc(C)n43)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nncn43)cc2)n1.Cc1nnc2n(C)c(=O)c3c(Nc4ccc(F)cc4)n(Cc4ccc(-c5ccccn5)cc4)nc3n12.Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC(C)(C)C)c1=O
InChIInChI=1S/C28H26N8O.C27H24N8O.C26H21FN8O.C26H22N8O.C25H28FN5O4S.C25H27N5O3.C24H27N5O4S/c1-4-23-31-32-28-34(3)27(37)24-25(30-21-10-6-5-7-11-21)35(33-26(24)36(23)28)17-19-13-15-20(16-14-19)22-12-8-9-18(2)29-22;1-17-8-7-11-22(28-17)20-14-12-19(13-15-20)16-34-24(29-21-9-5-4-6-10-21)23-25(32-34)35-18(2)30-31-27(35)33(3)26(23)36;1-16-30-31-26-33(2)25(36)22-23(29-20-12-10-19(27)11-13-20)34(32-24(22)35(16)26)15-17-6-8-18(9-7-17)21-5-3-4-14-28-21;1-17-7-6-10-21(28-17)19-13-11-18(12-14-19)15-34-23(29-20-8-4-3-5-9-20)22-24(31-34)33-16-27-30-26(33)32(2)25(22)35;1-25(2,3)15-30-22-20(23(32)29(4)24(30)33)21(27-18-10-8-17(26)9-11-18)31(28-22)14-16-6-12-19(13-7-16)36(5,34)35;1-16(2)14-29-23-21(24(32)28(4)25(29)33)22(26-20-8-6-5-7-9-20)30(27-23)15-18-10-12-19(13-11-18)17(3)31;1-16(2)14-28-22-20(23(30)27(3)24(28)31)21(25-18-8-6-5-7-9-18)29(26-22)15-17-10-12-19(13-11-17)34(4,32)33/h5-16,30H,4,17H2,1-3H3;4-15,29H,16H2,1-3H3;3-14,29H,15H2,1-2H3;3-14,16,29H,15H2,1-2H3;6-13,27H,14-15H2,1-5H3;5-13,16,26H,14-15H2,1-4H3;5-13,16,25H,14-15H2,1-4H3
InChIKeyHFLWGEBMWXTAMP-UHFFFAOYSA-N
MW3350.83 g/mol
LogP26.34
Rot. Bonds41

About 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one

2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one (PubChem CID 158463501) has the molecular formula C181H175F2N47O15S2 and a molecular weight of 3350.83 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one.

Molecular Properties

Compound Name2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one
PubChem CID158463501
Molecular FormulaC181H175F2N47O15S2
Molecular Weight3350.83 g/mol
Exact Mass3348.38
IUPAC Name2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one
SMILESCC(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC(C)C)cc1.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc21.CCc1nnc2n(C)c(=O)c3c(Nc4ccccc4)n(Cc4ccc(-c5cccc(C)n5)cc4)nc3n12.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nnc(C)n43)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nncn43)cc2)n1.Cc1nnc2n(C)c(=O)c3c(Nc4ccc(F)cc4)n(Cc4ccc(-c5ccccn5)cc4)nc3n12.Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC(C)(C)C)c1=O
InChIInChI=1S/C28H26N8O.C27H24N8O.C26H21FN8O.C26H22N8O.C25H28FN5O4S.C25H27N5O3.C24H27N5O4S/c1-4-23-31-32-28-34(3)27(37)24-25(30-21-10-6-5-7-11-21)35(33-26(24)36(23)28)17-19-13-15-20(16-14-19)22-12-8-9-18(2)29-22;1-17-8-7-11-22(28-17)20-14-12-19(13-15-20)16-34-24(29-21-9-5-4-6-10-21)23-25(32-34)35-18(2)30-31-27(35)33(3)26(23)36;1-16-30-31-26-33(2)25(36)22-23(29-20-12-10-19(27)11-13-20)34(32-24(22)35(16)26)15-17-6-8-18(9-7-17)21-5-3-4-14-28-21;1-17-7-6-10-21(28-17)19-13-11-18(12-14-19)15-34-23(29-20-8-4-3-5-9-20)22-24(31-34)33-16-27-30-26(33)32(2)25(22)35;1-25(2,3)15-30-22-20(23(32)29(4)24(30)33)21(27-18-10-8-17(26)9-11-18)31(28-22)14-16-6-12-19(13-7-16)36(5,34)35;1-16(2)14-29-23-21(24(32)28(4)25(29)33)22(26-20-8-6-5-7-9-20)30(27-23)15-18-10-12-19(13-11-18)17(3)31;1-16(2)14-28-22-20(23(30)27(3)24(28)31)21(25-18-8-6-5-7-9-18)29(26-22)15-17-10-12-19(13-11-17)34(4,32)33/h5-16,30H,4,17H2,1-3H3;4-15,29H,16H2,1-3H3;3-14,29H,15H2,1-2H3;3-14,16,29H,15H2,1-2H3;6-13,27H,14-15H2,1-5H3;5-13,16,26H,14-15H2,1-4H3;5-13,16,25H,14-15H2,1-4H3
InChIKeyHFLWGEBMWXTAMP-UHFFFAOYSA-N
XLogP26.34
TPSA686.62 Ų
H-Bond Donors7
H-Bond Acceptors62
Rotatable Bonds41
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003350.83
LogP ≤ 526.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1062

Analyze 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one with MolForge

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Related Compounds

4-[[4-[4-[3,3-Difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide
CID 123768685
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7R)-N-[[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 157522075
7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3,7-dimethyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 158604707
7-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-3-methyl-1-(2-methylpropyl)-6-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-(4-fluoroanilino)-3-methyl-1-(2-methylpropyl)-6-[(4-pyridin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane;3-methyl-5-(N-methylanilino)-1-(2-methylpropyl)-6-[(4-pyrrol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 158724953
2-(benzylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(methyl-methylidene-oxo-lambda6-sulfanyl)benzamide;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine-1-carboxamide;methane;4-methyl-N-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide;2-methylsulfinyl-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 158812716
(7S)-N-[3-(benzenesulfonyl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;tert-butyl 4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]piperidine-1-carboxylate;(7S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(3-imidazol-1-ylpropyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158975976
3-anilino-7-(2,2-dimethylpropyl)-4-imino-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-one;(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-5-anilino-8-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate
CID 159307925
2-(benzylamino)-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(methyl-methylidene-oxo-lambda6-sulfanyl)benzamide;N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]piperidine-1-carboxamide;methane;4-methyl-N-[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide;2-methylsulfinyl-N-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide;N-[4-[5-pyridin-4-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 159603081
N-(cyclohexylmethyl)-4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(cyclohexylmethyl)-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide;N-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 159791302
2-(3-acetylindol-1-yl)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(4-piperidin-1-ylsulfonylphenyl)-2-pyridinyl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluorobutanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3,5-di(propan-2-yl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-propan-2-ylimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 160473464
N,N-dimethyl-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide;N-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160520847
5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide;N-[4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;1-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide;3-methyl-N-[3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;[5-propan-2-yl-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 160557562

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one?
The IUPAC name of 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one (CID 158463501) is 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one.
What is the SMILES notation for 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one?
The canonical SMILES for 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one is CC(=O)c1ccc(Cn2nc3c(c2Nc2ccccc2)c(=O)n(C)c(=O)n3CC(C)C)cc1.CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc21.CCc1nnc2n(C)c(=O)c3c(Nc4ccccc4)n(Cc4ccc(-c5cccc(C)n5)cc4)nc3n12.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nnc(C)n43)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nncn43)cc2)n1.Cc1nnc2n(C)c(=O)c3c(Nc4ccc(F)cc4)n(Cc4ccc(-c5ccccn5)cc4)nc3n12.Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC(C)(C)C)c1=O.
What is the InChIKey of 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one?
The InChIKey is HFLWGEBMWXTAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O.C27H24N8O.C26H21FN8O.C26H22N8O.C25H28FN5O4S.C25H27N5O3.C24H27N5O4S/c1-4-23-31-32-28-34(3)27(37)24-25(30-21-10-6-5-7-11-21)35(33-26(24)36(23)28)17-19-13-15-20(16-14-19)22-12-8-9-18(2)29-22;1-17-8-7-11-22(28-17)20-14-12-19(13-15-20)16-34-24(29-21-9-5-4-6-10-21)23-25(32-34)35-18(2)30-31-27(35)33(3)26(23)36;1-16-30-31-26-33(2)25(36)22-23(29-20-12-10-19(27)11-13-20)34(32-24(22)35(16)26)15-17-6-8-18(9-7-17)21-5-3-4-14-28-21;1-17-7-6-10-21(28-17)19-13-11-18(12-14-19)15-34-23(29-20-8-4-3-5-9-20)22-24(31-34)33-16-27-30-26(33)32(2)25(22)35;1-25(2,3)15-30-22-20(23(32)29(4)24(30)33)21(27-18-10-8-17(26)9-11-18)31(28-22)14-16-6-12-19(13-7-16)36(5,34)35;1-16(2)14-29-23-21(24(32)28(4)25(29)33)22(26-20-8-6-5-7-9-20)30(27-23)15-18-10-12-19(13-11-18)17(3)31;1-16(2)14-28-22-20(23(30)27(3)24(28)31)21(25-18-8-6-5-7-9-18)29(26-22)15-17-10-12-19(13-11-17)34(4,32)33/h5-16,30H,4,17H2,1-3H3;4-15,29H,16H2,1-3H3;3-14,29H,15H2,1-2H3;3-14,16,29H,15H2,1-2H3;6-13,27H,14-15H2,1-5H3;5-13,16,26H,14-15H2,1-4H3;5-13,16,25H,14-15H2,1-4H3.
What are the key properties of 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one?
2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one has a molecular weight of 3350.83 g/mol, XLogP of 26.34, 41 rotatable bonds, 7 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)methyl]-3-anilino-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8,12-dimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-anilino-12-ethyl-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;3-anilino-5-methyl-7-(2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;7-(2,2-dimethylpropyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one is sourced from PubChem (CID 158463501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).