6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one

C22H38N8O — CID 67223599

IUPAC6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C4CCCC4)CC3)c2n1
InChIInChI=1S/C22H38N8O/c1-2-3-10-24-21-26-19(23)18-20(27-21)30(22(31)25-18)12-7-6-11-28-13-15-29(16-14-28)17-8-4-5-9-17/h17H,2-16H2,1H3,(H,25,31)(H3,23,24,26,27)
InChIKeyKDFGKOXGGRWGPK-UHFFFAOYSA-N
MW430.60 g/mol
LogP2.25
Rot. Bonds10

About 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one (PubChem CID 67223599) has the molecular formula C22H38N8O and a molecular weight of 430.60 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one
PubChem CID67223599
Molecular FormulaC22H38N8O
Molecular Weight430.60 g/mol
Exact Mass430.32
IUPAC Name6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C4CCCC4)CC3)c2n1
InChIInChI=1S/C22H38N8O/c1-2-3-10-24-21-26-19(23)18-20(27-21)30(22(31)25-18)12-7-6-11-28-13-15-29(16-14-28)17-8-4-5-9-17/h17H,2-16H2,1H3,(H,25,31)(H3,23,24,26,27)
InChIKeyKDFGKOXGGRWGPK-UHFFFAOYSA-N
XLogP2.25
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one (CID 67223599) is 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C4CCCC4)CC3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one?
The InChIKey is KDFGKOXGGRWGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8O/c1-2-3-10-24-21-26-19(23)18-20(27-21)30(22(31)25-18)12-7-6-11-28-13-15-29(16-14-28)17-8-4-5-9-17/h17H,2-16H2,1H3,(H,25,31)(H3,23,24,26,27).
What are the key properties of 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one has a molecular weight of 430.60 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one is sourced from PubChem (CID 67223599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).