N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide

C23H24F3N5O3S — CID 59416312

About N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide

N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide (PubChem CID 59416312) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
• PubChem CID: 59416312
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
• SMILES: CCn1ccc2c(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(SCCCC(=O)NCCC#N)nc21
• InChI: InChI=1S/C23H24F3N5O3S/c1-2-30-13-10-18-20(30)29-22(35-14-3-5-19(32)28-12-4-11-27)31(21(18)33)16-6-8-17(9-7-16)34-15-23(24,25)26/h6-10,13H,2-5,12,14-15H2,1H3,(H,28,32)
• InChIKey: QXANLWMNTPKPBO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
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-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

The IUPAC name of N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide (CID 59416312) is N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide.

What is the SMILES notation for N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

The canonical SMILES for N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide is CCn1ccc2c(=O)n(-c3ccc(OCC(F)(F)F)cc3)c(SCCCC(=O)NCCC#N)nc21.

What is the InChIKey of N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

The InChIKey is QXANLWMNTPKPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-2-30-13-10-18-20(30)29-22(35-14-3-5-19(32)28-12-4-11-27)31(21(18)33)16-6-8-17(9-7-16)34-15-23(24,25)26/h6-10,13H,2-5,12,14-15H2,1H3,(H,28,32).

What are the key properties of N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide?

N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 507.54 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 59416312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).