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

C27H22N8O3S — CID 68579268

IUPAC4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C27H22N8O3S/c1-16-2-10-21(11-3-16)39(37,38)35-13-12-22-25(30-20-9-6-18-15-29-34-23(18)14-20)32-27(33-26(22)35)31-19-7-4-17(5-8-19)24(28)36/h2-15H,1H3,(H2,28,36)(H,29,34)(H2,30,31,32,33)
InChIKeyMEVKJBSLDQWMDU-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.44
Rot. Bonds7

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

4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 68579268) has the molecular formula C27H22N8O3S and a molecular weight of 538.59 g/mol. Its IUPAC name is 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID68579268
Molecular FormulaC27H22N8O3S
Molecular Weight538.59 g/mol
Exact Mass538.15
IUPAC Name4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C27H22N8O3S/c1-16-2-10-21(11-3-16)39(37,38)35-13-12-22-25(30-20-9-6-18-15-29-34-23(18)14-20)32-27(33-26(22)35)31-19-7-4-17(5-8-19)24(28)36/h2-15H,1H3,(H2,28,36)(H,29,34)(H2,30,31,32,33)
InChIKeyMEVKJBSLDQWMDU-UHFFFAOYSA-N
XLogP4.44
TPSA160.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(1H-indazol-6-ylamino)-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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 68579268) is 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4ccc5cn[nH]c5c4)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1.
What is the InChIKey of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is MEVKJBSLDQWMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3S/c1-16-2-10-21(11-3-16)39(37,38)35-13-12-22-25(30-20-9-6-18-15-29-34-23(18)14-20)32-27(33-26(22)35)31-19-7-4-17(5-8-19)24(28)36/h2-15H,1H3,(H2,28,36)(H,29,34)(H2,30,31,32,33).
What are the key properties of 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 538.59 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 68579268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).