N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide

C21H21N5O3S — CID 159440915

IUPACN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide
SMILESCC#CS(=O)(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C21H21N5O3S/c1-2-10-30(28,29)25-15-7-5-6-14(11-15)19(27)17-12-26(16-8-3-4-9-16)21-18(17)20(22)23-13-24-21/h5-7,11-13,16,25H,3-4,8-9H2,1H3,(H2,22,23,24)
InChIKeyLSDVMUVIZVJRDW-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.08
Rot. Bonds5

About N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide (PubChem CID 159440915) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide
PubChem CID159440915
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide
SMILESCC#CS(=O)(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C21H21N5O3S/c1-2-10-30(28,29)25-15-7-5-6-14(11-15)19(27)17-12-26(16-8-3-4-9-16)21-18(17)20(22)23-13-24-21/h5-7,11-13,16,25H,3-4,8-9H2,1H3,(H2,22,23,24)
InChIKeyLSDVMUVIZVJRDW-UHFFFAOYSA-N
XLogP3.08
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethenylbenzenesulfonamide
CID 67219149
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 67218762
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
CID 87314396
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 67219628
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-(3-phenylphenyl)methanone
CID 67219744
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
CID 67219686
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
CID 67220331
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-(4-methylcyclohexyl)phenyl]methanone
CID 174494554
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
CID 67219779
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 67218783

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide?
The IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide (CID 159440915) is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide?
The canonical SMILES for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide is CC#CS(=O)(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1.
What is the InChIKey of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide?
The InChIKey is LSDVMUVIZVJRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-2-10-30(28,29)25-15-7-5-6-14(11-15)19(27)17-12-26(16-8-3-4-9-16)21-18(17)20(22)23-13-24-21/h5-7,11-13,16,25H,3-4,8-9H2,1H3,(H2,22,23,24).
What are the key properties of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide?
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide has a molecular weight of 423.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide is sourced from PubChem (CID 159440915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).