3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C31H37F2N7O2 — CID 58057802

About 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 58057802) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
• PubChem CID: 58057802
• Molecular Formula: C31H37F2N7O2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.30
• IUPAC Name: 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
• SMILES: CCCCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C31H37F2N7O2/c1-3-4-5-6-21-17-34-31(35-18-21)39-11-9-24(10-12-39)40-19-26(33)28-27(36-20-37-29(28)40)16-22-7-8-23(15-25(22)32)30(42)38(2)13-14-41/h7-8,15,17-20,24,41H,3-6,9-14,16H2,1-2H3
• InChIKey: PRZCWFZEXXSPFY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.73
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 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 58057802) is 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CCCCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1.

What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

The InChIKey is PRZCWFZEXXSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-3-4-5-6-21-17-34-31(35-18-21)39-11-9-24(10-12-39)40-19-26(33)28-27(36-20-37-29(28)40)16-22-7-8-23(15-25(22)32)30(42)38(2)13-14-41/h7-8,15,17-20,24,41H,3-6,9-14,16H2,1-2H3.

What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?

3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 577.68 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[5-fluoro-7-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).