6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one

C24H40N6O2 — CID 67183581

IUPAC6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCN(CC4CCCC4)C3)c2n1
InChIInChI=1S/C24H40N6O2/c1-2-3-15-32-23-27-21(25)20-22(28-23)30(24(31)26-20)14-7-6-11-19-12-8-13-29(17-19)16-18-9-4-5-10-18/h18-19H,2-17H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyHCWJNUHXQJOWNO-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.95
Rot. Bonds11

About 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one

6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one (PubChem CID 67183581) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
PubChem CID67183581
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCN(CC4CCCC4)C3)c2n1
InChIInChI=1S/C24H40N6O2/c1-2-3-15-32-23-27-21(25)20-22(28-23)30(24(31)26-20)14-7-6-11-19-12-8-13-29(17-19)16-18-9-4-5-10-18/h18-19H,2-17H2,1H3,(H,26,31)(H2,25,27,28)
InChIKeyHCWJNUHXQJOWNO-UHFFFAOYSA-N
XLogP3.95
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one (CID 67183581) is 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCCN(CC4CCCC4)C3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
The InChIKey is HCWJNUHXQJOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2/c1-2-3-15-32-23-27-21(25)20-22(28-23)30(24(31)26-20)14-7-6-11-19-12-8-13-29(17-19)16-18-9-4-5-10-18/h18-19H,2-17H2,1H3,(H,26,31)(H2,25,27,28).
What are the key properties of 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one has a molecular weight of 444.62 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one is sourced from PubChem (CID 67183581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).