N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine

C₂₅H₄₄ClN₇ — CID 18002086

About N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine

N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine (PubChem CID 18002086) has the molecular formula C₂₅H₄₄ClN₇ and a molecular weight of 478.13 g/mol. Its IUPAC name is N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine.

Molecular Properties

• Compound Name: N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine
• PubChem CID: 18002086
• Molecular Formula: C₂₅H₄₄ClN₇
• Molecular Weight: 478.13 g/mol
• Exact Mass: 477.33
• IUPAC Name: N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine
• SMILES: CCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCCNCCCC
• InChI: InChI=1S/C17H25ClN6.C8H19N/c1-2-12-7-9-23(10-8-12)22-15-14-16(21-17(18)20-15)24(11-19-14)13-5-3-4-6-13;1-3-5-7-9-8-6-4-2/h11-13H,2-10H2,1H3,(H,20,21,22);9H,3-8H2,1-2H3
• InChIKey: PEOUDMMQPAUPIA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.13
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?

The IUPAC name of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine (CID 18002086) is N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine.

What is the SMILES notation for N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?

The canonical SMILES for N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine is CCC1CCN(Nc2nc(Cl)nc3c2ncn3C2CCCC2)CC1.CCCCNCCCC.

What is the InChIKey of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?

The InChIKey is PEOUDMMQPAUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6.C8H19N/c1-2-12-7-9-23(10-8-12)22-15-14-16(21-17(18)20-15)24(11-19-14)13-5-3-4-6-13;1-3-5-7-9-8-6-4-2/h11-13H,2-10H2,1H3,(H,20,21,22);9H,3-8H2,1-2H3.

What are the key properties of N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine?

N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine has a molecular weight of 478.13 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butylbutan-1-amine;2-chloro-9-cyclopentyl-N-(4-ethylpiperidin-1-yl)purin-6-amine is sourced from PubChem (CID 18002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18002086 — identifiers, structure, computed properties (public domain)

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