6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one

C17H22N6O — CID 11652772

IUPAC6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(C)c3)c2n1
InChIInChI=1S/C17H22N6O/c1-3-4-8-19-16-21-14(18)13-15(22-16)23(17(24)20-13)10-12-7-5-6-11(2)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,24)(H3,18,19,21,22)
InChIKeyDWDQLQVKHXTCQY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.27
Rot. Bonds6

About 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one (PubChem CID 11652772) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
PubChem CID11652772
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(C)c3)c2n1
InChIInChI=1S/C17H22N6O/c1-3-4-8-19-16-21-14(18)13-15(22-16)23(17(24)20-13)10-12-7-5-6-11(2)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,24)(H3,18,19,21,22)
InChIKeyDWDQLQVKHXTCQY-UHFFFAOYSA-N
XLogP2.27
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-methylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one (CID 11652772) is 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(C)c3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
The InChIKey is DWDQLQVKHXTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-3-4-8-19-16-21-14(18)13-15(22-16)23(17(24)20-13)10-12-7-5-6-11(2)9-12/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,24)(H3,18,19,21,22).
What are the key properties of 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one has a molecular weight of 326.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 11652772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).