N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide

C22H18F3N5O4S — CID 58316802

About N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 58316802) has the molecular formula C22H18F3N5O4S and a molecular weight of 505.48 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
• PubChem CID: 58316802
• Molecular Formula: C22H18F3N5O4S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.10
• IUPAC Name: N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide
• SMILES: COCCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12
• InChI: InChI=1S/C22H18F3N5O4S/c1-34-9-8-26-21-17-12(10-27-22(17)29-11-28-21)20(31)18-14(24)6-7-15(19(18)25)30-35(32,33)16-5-3-2-4-13(16)23/h2-7,10-11,30H,8-9H2,1H3,(H2,26,27,28,29)
• InChIKey: AMTCATHJFOUERO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide (CID 58316802) is N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide is COCCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c12.

What is the InChIKey of N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?

The InChIKey is AMTCATHJFOUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4S/c1-34-9-8-26-21-17-12(10-27-22(17)29-11-28-21)20(31)18-14(24)6-7-15(19(18)25)30-35(32,33)16-5-3-2-4-13(16)23/h2-7,10-11,30H,8-9H2,1H3,(H2,26,27,28,29).

What are the key properties of N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide?

N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 505.48 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[4-(2-methoxyethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 58316802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).