4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide

C33H49N7O5 — CID 171081819

About 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide

4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide (PubChem CID 171081819) has the molecular formula C33H49N7O5 and a molecular weight of 623.80 g/mol. Its IUPAC name is 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
• PubChem CID: 171081819
• Molecular Formula: C33H49N7O5
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.38
• IUPAC Name: 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
• SMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCCCOC4CCNCC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C33H49N7O5/c1-4-27-32(42)39(2)28-22-36-33(38-30(28)40(27)24-9-5-6-10-24)37-26-12-11-23(21-29(26)43-3)31(41)35-17-20-44-18-7-8-19-45-25-13-15-34-16-14-25/h11-12,21-22,24-25,27,34H,4-10,13-20H2,1-3H3,(H,35,41)(H,36,37,38)
• InChIKey: XSZMNTNFKREHHY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 130.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide?

The IUPAC name of 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide (CID 171081819) is 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide.

What is the SMILES notation for 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide?

The canonical SMILES for 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide is CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCOCCCCOC4CCNCC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide?

The InChIKey is XSZMNTNFKREHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O5/c1-4-27-32(42)39(2)28-22-36-33(38-30(28)40(27)24-9-5-6-10-24)37-26-12-11-23(21-29(26)43-3)31(41)35-17-20-44-18-7-8-19-45-25-13-15-34-16-14-25/h11-12,21-22,24-25,27,34H,4-10,13-20H2,1-3H3,(H,35,41)(H,36,37,38).

What are the key properties of 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide?

4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide has a molecular weight of 623.80 g/mol, XLogP of 4.03, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide is sourced from PubChem (CID 171081819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).