N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide

C24H21F2N5O3S — CID 67219629

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(C(=O)c1ccc(NS(=O)(=O)c3c(F)cccc3F)cc1)cn2C1CCCC1
InChIInChI=1S/C24H21F2N5O3S/c25-18-6-3-7-19(26)22(18)35(33,34)30-15-10-8-14(9-11-15)21(32)17-12-31(16-4-1-2-5-16)24-20(17)23(27)28-13-29-24/h3,6-13,16,30H,1-2,4-5H2,(H2,27,28,29)
InChIKeyCJAOTOWETHYRND-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.44
Rot. Bonds6

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 67219629) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
PubChem CID67219629
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
SMILESNc1ncnc2c1c(C(=O)c1ccc(NS(=O)(=O)c3c(F)cccc3F)cc1)cn2C1CCCC1
InChIInChI=1S/C24H21F2N5O3S/c25-18-6-3-7-19(26)22(18)35(33,34)30-15-10-8-14(9-11-15)21(32)17-12-31(16-4-1-2-5-16)24-20(17)23(27)28-13-29-24/h3,6-13,16,30H,1-2,4-5H2,(H2,27,28,29)
InChIKeyCJAOTOWETHYRND-UHFFFAOYSA-N
XLogP4.44
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide (CID 67219629) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide is Nc1ncnc2c1c(C(=O)c1ccc(NS(=O)(=O)c3c(F)cccc3F)cc1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is CJAOTOWETHYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c25-18-6-3-7-19(26)22(18)35(33,34)30-15-10-8-14(9-11-15)21(32)17-12-31(16-4-1-2-5-16)24-20(17)23(27)28-13-29-24/h3,6-13,16,30H,1-2,4-5H2,(H2,27,28,29).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 497.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 67219629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).