4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C28H24N8O3S — CID 91105440

IUPAC4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)c4ccc5[nH]ncc5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C28H24N8O3S/c1-17-3-10-22(11-4-17)40(38,39)36-14-13-23-26(35(2)21-9-12-24-19(15-21)16-30-34-24)32-28(33-27(23)36)31-20-7-5-18(6-8-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H,30,34)(H,31,32,33)
InChIKeyZHCQHBNMUHLPJN-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.46
Rot. Bonds7

About 4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 91105440) has the molecular formula C28H24N8O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID91105440
Molecular FormulaC28H24N8O3S
Molecular Weight552.62 g/mol
Exact Mass552.17
IUPAC Name4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)c4ccc5[nH]ncc5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C28H24N8O3S/c1-17-3-10-22(11-4-17)40(38,39)36-14-13-23-26(35(2)21-9-12-24-19(15-21)16-30-34-24)32-28(33-27(23)36)31-20-7-5-18(6-8-20)25(29)37/h3-16H,1-2H3,(H2,29,37)(H,30,34)(H,31,32,33)
InChIKeyZHCQHBNMUHLPJN-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

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Related Compounds

3-{[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]amino}benzamide
CID 25138037
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-methyl-N-[3-[[[6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
CID 164618956
N-(3-(3-(4-(N,N-dimethylsulfamoyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879961
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
CID 24751723
US10183931, Example 20
CID 73603565
6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-1,1-dioxo-1,2-benzothiazol-3-one
CID 126962187
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methyl-N-pyridazin-4-ylindole-2-carboxamide
CID 137369555
N-(1H-indazol-5-yl)-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379410
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide
CID 137379438
N,N-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379453

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 91105440) is 4-[[4-[1H-indazol-5-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-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)c4ccc5[nH]ncc5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1.
What is the InChIKey of 4-[[4-[1H-indazol-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is ZHCQHBNMUHLPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3S/c1-17-3-10-22(11-4-17)40(38,39)36-14-13-23-26(35(2)21-9-12-24-19(15-21)16-30-34-24)32-28(33-27(23)36)31-20-7-5-18(6-8-20)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-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-[1H-indazol-5-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-5-yl(methyl)amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 91105440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).