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

C32H36F2N6O5 — CID 10531953

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 10531953) has the molecular formula C32H36F2N6O5 and a molecular weight of 622.67 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide.

Molecular Properties

• Compound Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• PubChem CID: 10531953
• Molecular Formula: C32H36F2N6O5
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.27
• IUPAC Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• SMILES: Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCCC2)c1
• InChI: InChI=1S/C32H36F2N6O5/c1-21-10-9-13-23(16-21)29-36-18-24(35)30(44)40(29)20-26(41)38-25(17-22-11-5-4-6-12-22)28(43)32(33,34)31(45)37-19-27(42)39-14-7-2-3-8-15-39/h4-6,9-13,16,18,25H,2-3,7-8,14-15,17,19-20,35H2,1H3,(H,37,45)(H,38,41)
• InChIKey: JSEYNYOXJTVKFS-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 156.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	2.25
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]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide?

The IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 10531953) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide.

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

The canonical SMILES for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCCC2)c1.

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

The InChIKey is JSEYNYOXJTVKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O5/c1-21-10-9-13-23(16-21)29-36-18-24(35)30(44)40(29)20-26(41)38-25(17-22-11-5-4-6-12-22)28(43)32(33,34)31(45)37-19-27(42)39-14-7-2-3-8-15-39/h4-6,9-13,16,18,25H,2-3,7-8,14-15,17,19-20,35H2,1H3,(H,37,45)(H,38,41).

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 622.67 g/mol, XLogP of 2.25, 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]-N-[2-(azepan-1-yl)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10531953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).