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

C29H33F2N7O5 — CID 139926225

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

4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 139926225) has the molecular formula C29H33F2N7O5 and a molecular weight of 597.62 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide.

Molecular Properties

• Compound Name: 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• PubChem CID: 139926225
• Molecular Formula: C29H33F2N7O5
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.25
• IUPAC Name: 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• SMILES: CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2ccc(N)cc2)ncc(N)c1=O
• InChI: InChI=1S/C29H33F2N7O5/c1-3-37(4-2)24(40)16-35-28(43)29(30,31)25(41)22(14-18-8-6-5-7-9-18)36-23(39)17-38-26(34-15-21(33)27(38)42)19-10-12-20(32)13-11-19/h5-13,15,22H,3-4,14,16-17,32-33H2,1-2H3,(H,35,43)(H,36,39)
• InChIKey: JJXBFVVCFAKKSY-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 182.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 139926225) is 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide.

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

The canonical SMILES for 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2ccc(N)cc2)ncc(N)c1=O.

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

The InChIKey is JJXBFVVCFAKKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O5/c1-3-37(4-2)24(40)16-35-28(43)29(30,31)25(41)22(14-18-8-6-5-7-9-18)36-23(39)17-38-26(34-15-21(33)27(38)42)19-10-12-20(32)13-11-19/h5-13,15,22H,3-4,14,16-17,32-33H2,1-2H3,(H,35,43)(H,36,39).

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

4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 597.62 g/mol, XLogP of 0.99, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-amino-2-(4-aminophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 139926225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).