N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

C21H22F2N8O3S — CID 58316847

About N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 58316847) has the molecular formula C21H22F2N8O3S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 58316847
• Molecular Formula: C21H22F2N8O3S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCCc4n[nH]c(C)n4)c23)c1F
• InChI: InChI=1S/C21H22F2N8O3S/c1-3-8-35(33,34)31-14-5-4-13(22)17(18(14)23)19(32)12-9-25-21-16(12)20(26-10-27-21)24-7-6-15-28-11(2)29-30-15/h4-5,9-10,31H,3,6-8H2,1-2H3,(H,28,29,30)(H2,24,25,26,27)
• InChIKey: ZGWBLHRSMKRIMW-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 58316847) is N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCCc4n[nH]c(C)n4)c23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is ZGWBLHRSMKRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O3S/c1-3-8-35(33,34)31-14-5-4-13(22)17(18(14)23)19(32)12-9-25-21-16(12)20(26-10-27-21)24-7-6-15-28-11(2)29-30-15/h4-5,9-10,31H,3,6-8H2,1-2H3,(H,28,29,30)(H2,24,25,26,27).

What are the key properties of N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 504.52 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58316847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).