4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C28H24N8O3S — CID 91066767

IUPAC4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)c4ccc5cn[nH]c5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C28H24N8O3S/c1-17-3-11-22(12-4-17)40(38,39)36-14-13-23-26(35(2)21-10-7-19-16-30-34-24(19)15-21)32-28(33-27(23)36)31-20-8-5-18(6-9-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H,30,34)(H,31,32,33)
InChIKeyXUOMMSXARLEWPO-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.46
Rot. Bonds7

About 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 91066767) has the molecular formula C28H24N8O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID91066767
Molecular FormulaC28H24N8O3S
Molecular Weight552.62 g/mol
Exact Mass552.17
IUPAC Name4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)c4ccc5cn[nH]c5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C28H24N8O3S/c1-17-3-11-22(12-4-17)40(38,39)36-14-13-23-26(35(2)21-10-7-19-16-30-34-24(19)15-21)32-28(33-27(23)36)31-20-8-5-18(6-9-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H,30,34)(H,31,32,33)
InChIKeyXUOMMSXARLEWPO-UHFFFAOYSA-N
XLogP4.46
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-((1H-indazol-4-yl)(methyl)amino)pyrimidin-2-ylamino)-N,N-dimethylbenzamide
CID 52942251
3-(4-(1H-indazol-4-ylamino)pyrimidin-2-ylamino)-N,N-dimethylbenzamide
CID 52948307
[4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 156704688
N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 44529831
1-[[4-(diethylsulfamoyl)phenyl]methyl]-N-pyrimidin-4-ylindazole-3-carboxamide
CID 91800613
N-benzyl-N-[[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]methyl]-4-(phenylsulfamoyl)benzamide
CID 168273353
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 134451949
N-ethyl-4-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzamide
CID 16050883
N-[3-[4-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357981
3-[4-(1H-indazol-4-ylamino)quinazolin-6-yl]benzamide
CID 71610848
3-methyl-N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-sulfamoylbenzamide
CID 89699962
N-[3-[4-(dimethylsulfamoyl)phenyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272114

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 91066767) is 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)c4ccc5cn[nH]c5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1.
What is the InChIKey of 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is XUOMMSXARLEWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3S/c1-17-3-11-22(12-4-17)40(38,39)36-14-13-23-26(35(2)21-10-7-19-16-30-34-24(19)15-21)32-28(33-27(23)36)31-20-8-5-18(6-9-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H,30,34)(H,31,32,33).
What are the key properties of 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 552.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1H-indazol-6-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 91066767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).