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

C22H25F3N4O4S — CID 59416445

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

N-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 59416445) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
• PubChem CID: 59416445
• Molecular Formula: C22H25F3N4O4S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
• SMILES: CC(C)(O)CNC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
• InChI: InChI=1S/C22H25F3N4O4S/c1-21(2,32)12-27-17(30)4-3-11-34-20-28-16-9-10-26-18(16)19(31)29(20)14-5-7-15(8-6-14)33-13-22(23,24)25/h5-10,26,32H,3-4,11-13H2,1-2H3,(H,27,30)
• InChIKey: XUSVGNVCHCAIOF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	3.41
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-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (CID 59416445) is N-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is CC(C)(O)CNC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.

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

The InChIKey is XUSVGNVCHCAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-21(2,32)12-27-17(30)4-3-11-34-20-28-16-9-10-26-18(16)19(31)29(20)14-5-7-15(8-6-14)33-13-22(23,24)25/h5-10,26,32H,3-4,11-13H2,1-2H3,(H,27,30).

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

N-(2-hydroxy-2-methylpropyl)-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 498.53 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-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 59416445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).