4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide

C37H57N9O4 — CID 171081480

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide (PubChem CID 171081480) has the molecular formula C37H57N9O4 and a molecular weight of 691.92 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide
• PubChem CID: 171081480
• Molecular Formula: C37H57N9O4
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.45
• IUPAC Name: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCN4CCN(CCCOC5CCNCC5)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C37H57N9O4/c1-4-31-36(48)43(2)32-26-40-37(42-34(32)46(31)28-9-5-6-10-28)41-30-12-11-27(25-33(30)49-3)35(47)39-15-7-18-44-20-22-45(23-21-44)19-8-24-50-29-13-16-38-17-14-29/h11-12,25-26,28-29,31,38H,4-10,13-24H2,1-3H3,(H,39,47)(H,40,41,42)/t31-/m1/s1
• InChIKey: FHWZNYWPTHZPJQ-WJOKGBTCSA-N
• XLogP: 3.63
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide?

The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide (CID 171081480) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide.

What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide?

The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCN4CCN(CCCOC5CCNCC5)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide?

The InChIKey is FHWZNYWPTHZPJQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H57N9O4/c1-4-31-36(48)43(2)32-26-40-37(42-34(32)46(31)28-9-5-6-10-28)41-30-12-11-27(25-33(30)49-3)35(47)39-15-7-18-44-20-22-45(23-21-44)19-8-24-50-29-13-16-38-17-14-29/h11-12,25-26,28-29,31,38H,4-10,13-24H2,1-3H3,(H,39,47)(H,40,41,42)/t31-/m1/s1.

What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide?

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide has a molecular weight of 691.92 g/mol, XLogP of 3.63, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 171081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).