5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid

C30H40N6O9 — CID 67462975

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid (PubChem CID 67462975) has the molecular formula C30H40N6O9 and a molecular weight of 628.68 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
• PubChem CID: 67462975
• Molecular Formula: C30H40N6O9
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.29
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(OC)CC3)nc(-c3ccccc3)n2)CC1.O=CO
• InChI: InChI=1S/C29H38N6O7.CH2O2/c1-3-42-29(40)35-17-15-34(16-18-35)28(39)22(9-10-25(36)37)31-27(38)23-19-24(33-13-11-21(41-2)12-14-33)32-26(30-23)20-7-5-4-6-8-20;2-1-3/h4-8,19,21-22H,3,9-18H2,1-2H3,(H,31,38)(H,36,37);1H,(H,2,3)
• InChIKey: NFLVIQZFIOSCNZ-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 191.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid (CID 67462975) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(OC)CC3)nc(-c3ccccc3)n2)CC1.O=CO.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid?

The InChIKey is NFLVIQZFIOSCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O7.CH2O2/c1-3-42-29(40)35-17-15-34(16-18-35)28(39)22(9-10-25(36)37)31-27(38)23-19-24(33-13-11-21(41-2)12-14-33)32-26(30-23)20-7-5-4-6-8-20;2-1-3/h4-8,19,21-22H,3,9-18H2,1-2H3,(H,31,38)(H,36,37);1H,(H,2,3).

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid has a molecular weight of 628.68 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid is sourced from PubChem (CID 67462975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).