4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide

C31H34F2N6O5 — CID 10627517

About 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide (PubChem CID 10627517) has the molecular formula C31H34F2N6O5 and a molecular weight of 608.65 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide.

Molecular Properties

• Compound Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide
• PubChem CID: 10627517
• Molecular Formula: C31H34F2N6O5
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.26
• IUPAC Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide
• SMILES: Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCC2)c1
• InChI: InChI=1S/C31H34F2N6O5/c1-20-9-8-12-22(15-20)28-35-17-23(34)29(43)39(28)19-25(40)37-24(16-21-10-4-2-5-11-21)27(42)31(32,33)30(44)36-18-26(41)38-13-6-3-7-14-38/h2,4-5,8-12,15,17,24H,3,6-7,13-14,16,18-19,34H2,1H3,(H,36,44)(H,37,40)
• InChIKey: DXFBFEWXAOUEQI-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 156.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide?

The IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide (CID 10627517) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide.

What is the SMILES notation for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide?

The canonical SMILES for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide is Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCC2)c1.

What is the InChIKey of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide?

The InChIKey is DXFBFEWXAOUEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O5/c1-20-9-8-12-22(15-20)28-35-17-23(34)29(43)39(28)19-25(40)37-24(16-21-10-4-2-5-11-21)27(42)31(32,33)30(44)36-18-26(41)38-13-6-3-7-14-38/h2,4-5,8-12,15,17,24H,3,6-7,13-14,16,18-19,34H2,1H3,(H,36,44)(H,37,40).

What are the key properties of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide?

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide has a molecular weight of 608.65 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpentanamide is sourced from PubChem (CID 10627517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).