4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid

C22H22N4O4 — CID 58608839

About 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid

4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid (PubChem CID 58608839) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
• PubChem CID: 58608839
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C22H22N4O4/c1-12-17-11-23-22(24-15-9-7-14(8-10-15)21(29)30)25-19(17)26(16-5-3-4-6-16)20(28)18(12)13(2)27/h7-11,16H,3-6H2,1-2H3,(H,29,30)(H,23,24,25)
• InChIKey: SVLIJPAJKABIIS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid?

The IUPAC name of 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid (CID 58608839) is 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid.

What is the SMILES notation for 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid?

The canonical SMILES for 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(C(=O)O)cc3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid?

The InChIKey is SVLIJPAJKABIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-12-17-11-23-22(24-15-9-7-14(8-10-15)21(29)30)25-19(17)26(16-5-3-4-6-16)20(28)18(12)13(2)27/h7-11,16H,3-6H2,1-2H3,(H,29,30)(H,23,24,25).

What are the key properties of 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid?

4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 58608839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).