N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide

C27H31N5O2S — CID 58089333

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
SMILESCC(C)(C)c1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N5O2S/c1-27(2,3)22-15-18(13-14-23(22)31-35(33,34)20-11-5-4-6-12-20)21-16-32(19-9-7-8-10-19)26-24(21)25(28)29-17-30-26/h4-6,11-17,19,31H,7-10H2,1-3H3,(H2,28,29,30)
InChIKeyPTVDRIIKHHXPOE-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.89
Rot. Bonds5

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide (PubChem CID 58089333) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
PubChem CID58089333
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide
SMILESCC(C)(C)c1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N5O2S/c1-27(2,3)22-15-18(13-14-23(22)31-35(33,34)20-11-5-4-6-12-20)21-16-32(19-9-7-8-10-19)26-24(21)25(28)29-17-30-26/h4-6,11-17,19,31H,7-10H2,1-3H3,(H2,28,29,30)
InChIKeyPTVDRIIKHHXPOE-UHFFFAOYSA-N
XLogP5.89
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide 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

N-(4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)phenyl)methanesulfonamide
CID 44444222
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956
N-{4-[(2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl]phenyl}sulfamide
CID 44444223
N-methyl-3-[(5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 54675444
N-methyl-3-[[5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995748
N-methyl-4-phenyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 67995892
N-methyl-3-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996588
3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648331
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 983406
N-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzenesulfonamide
CID 1298817
N-({3-[(3-Methylphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-4-(propan-2-YL)benzene-1-sulfonamide
CID 16031298
N-(4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)phenyl)-2,2,2-trifluoroethanesulfonamide
CID 44444224

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide (CID 58089333) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide is CC(C)(C)c1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide?
The InChIKey is PTVDRIIKHHXPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(2,3)22-15-18(13-14-23(22)31-35(33,34)20-11-5-4-6-12-20)21-16-32(19-9-7-8-10-19)26-24(21)25(28)29-17-30-26/h4-6,11-17,19,31H,7-10H2,1-3H3,(H2,28,29,30).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide has a molecular weight of 489.65 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-tert-butylphenyl]benzenesulfonamide is sourced from PubChem (CID 58089333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).