4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C23H24N6O3S — CID 59648352

IUPAC4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC(C)C)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C23H24N6O3S/c1-14(2)25-21-19-12-13-29(33(31,32)18-10-4-15(3)5-11-18)22(19)28-23(27-21)26-17-8-6-16(7-9-17)20(24)30/h4-14H,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyNCVHFAOSQIIUHK-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.64
Rot. Bonds7

About 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 59648352) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID59648352
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC(C)C)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1
InChIInChI=1S/C23H24N6O3S/c1-14(2)25-21-19-12-13-29(33(31,32)18-10-4-15(3)5-11-18)22(19)28-23(27-21)26-17-8-6-16(7-9-17)20(24)30/h4-14H,1-3H3,(H2,24,30)(H2,25,26,27,28)
InChIKeyNCVHFAOSQIIUHK-UHFFFAOYSA-N
XLogP3.64
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[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-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 59648352) is 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(S(=O)(=O)n2ccc3c(NC(C)C)nc(Nc4ccc(C(N)=O)cc4)nc32)cc1.
What is the InChIKey of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is NCVHFAOSQIIUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-14(2)25-21-19-12-13-29(33(31,32)18-10-4-15(3)5-11-18)22(19)28-23(27-21)26-17-8-6-16(7-9-17)20(24)30/h4-14H,1-3H3,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 464.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59648352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).