6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one

C18H30N6O2 — CID 67181623

IUPAC6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1
InChIInChI=1S/C18H30N6O2/c1-2-3-12-26-17-22-15(19)14-16(23-17)24(18(25)21-14)11-5-4-6-13-7-9-20-10-8-13/h13,20H,2-12H2,1H3,(H,21,25)(H2,19,22,23)
InChIKeyIUPLKUVOUGTMRW-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.05
Rot. Bonds9

About 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one

6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one (PubChem CID 67181623) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
PubChem CID67181623
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1
InChIInChI=1S/C18H30N6O2/c1-2-3-12-26-17-22-15(19)14-16(23-17)24(18(25)21-14)11-5-4-6-13-7-9-20-10-8-13/h13,20H,2-12H2,1H3,(H,21,25)(H2,19,22,23)
InChIKeyIUPLKUVOUGTMRW-UHFFFAOYSA-N
XLogP2.05
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
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-piperidin-4-ylbutyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one (CID 67181623) is 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCC3CCNCC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one?
The InChIKey is IUPLKUVOUGTMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-2-3-12-26-17-22-15(19)14-16(23-17)24(18(25)21-14)11-5-4-6-13-7-9-20-10-8-13/h13,20H,2-12H2,1H3,(H,21,25)(H2,19,22,23).
What are the key properties of 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one?
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one has a molecular weight of 362.48 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one is sourced from PubChem (CID 67181623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).