N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

C19H19F3N4O5S2 — CID 59416364

About N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 59416364) has the molecular formula C19H19F3N4O5S2 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
• PubChem CID: 59416364
• Molecular Formula: C19H19F3N4O5S2
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.07
• IUPAC Name: N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
• SMILES: CS(=O)(=O)NC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
• InChI: InChI=1S/C19H19F3N4O5S2/c1-33(29,30)25-15(27)3-2-10-32-18-24-14-8-9-23-16(14)17(28)26(18)12-4-6-13(7-5-12)31-11-19(20,21)22/h4-9,23H,2-3,10-11H2,1H3,(H,25,27)
• InChIKey: TZSSVZGPGWLDPV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?

The IUPAC name of N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (CID 59416364) is N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.

What is the SMILES notation for N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?

The canonical SMILES for N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is CS(=O)(=O)NC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.

What is the InChIKey of N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?

The InChIKey is TZSSVZGPGWLDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O5S2/c1-33(29,30)25-15(27)3-2-10-32-18-24-14-8-9-23-16(14)17(28)26(18)12-4-6-13(7-5-12)31-11-19(20,21)22/h4-9,23H,2-3,10-11H2,1H3,(H,25,27).

What are the key properties of N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?

N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 504.51 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 59416364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).