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

C23H20BrClN6O3S — CID 87314396

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

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide (PubChem CID 87314396) has the molecular formula C23H20BrClN6O3S and a molecular weight of 575.88 g/mol. Its IUPAC name is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
• PubChem CID: 87314396
• Molecular Formula: C23H20BrClN6O3S
• Molecular Weight: 575.88 g/mol
• Exact Mass: 574.02
• IUPAC Name: N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
• SMILES: Nc1ncnc2c1c(C(=O)c1cccc(NS(=O)(=O)c3cnc(Cl)c(Br)c3)c1)cn2C1CCCC1
• InChI: InChI=1S/C23H20BrClN6O3S/c24-18-9-16(10-27-21(18)25)35(33,34)30-14-5-3-4-13(8-14)20(32)17-11-31(15-6-1-2-7-15)23-19(17)22(26)28-12-29-23/h3-5,8-12,15,30H,1-2,6-7H2,(H2,26,28,29)
• InChIKey: VXFPQZSFOYHQHG-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.88
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide?

The IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide (CID 87314396) is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide.

What is the SMILES notation for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide?

The canonical SMILES for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide is Nc1ncnc2c1c(C(=O)c1cccc(NS(=O)(=O)c3cnc(Cl)c(Br)c3)c1)cn2C1CCCC1.

What is the InChIKey of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide?

The InChIKey is VXFPQZSFOYHQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN6O3S/c24-18-9-16(10-27-21(18)25)35(33,34)30-14-5-3-4-13(8-14)20(32)17-11-31(15-6-1-2-7-15)23-19(17)22(26)28-12-29-23/h3-5,8-12,15,30H,1-2,6-7H2,(H2,26,28,29).

What are the key properties of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide?

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide has a molecular weight of 575.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-bromo-6-chloropyridine-3-sulfonamide is sourced from PubChem (CID 87314396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).