6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one

C20H22N6O — CID 11646237

IUPAC6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C20H22N6O/c1-2-3-10-22-19-24-17(21)16-18(25-19)26(20(27)23-16)12-13-8-9-14-6-4-5-7-15(14)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H3,21,22,24,25)
InChIKeyBSTHAZHPGQKHBM-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.12
Rot. Bonds6

About 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one

6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one (PubChem CID 11646237) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
PubChem CID11646237
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C20H22N6O/c1-2-3-10-22-19-24-17(21)16-18(25-19)26(20(27)23-16)12-13-8-9-14-6-4-5-7-15(14)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H3,21,22,24,25)
InChIKeyBSTHAZHPGQKHBM-UHFFFAOYSA-N
XLogP3.12
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.12
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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Related Compounds

6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
CID 122591537
6-amino-2-(butylamino)-9-[3-(4-tert-butylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67224146
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070830
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-2-(benzylamino)-9-[[3-(dimethylphosphorylmethyl)phenyl]methyl]-7H-purin-8-one
CID 71141156

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one (CID 11646237) is 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc4ccccc4c3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
The InChIKey is BSTHAZHPGQKHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-2-3-10-22-19-24-17(21)16-18(25-19)26(20(27)23-16)12-13-8-9-14-6-4-5-7-15(14)11-13/h4-9,11H,2-3,10,12H2,1H3,(H,23,27)(H3,21,22,24,25).
What are the key properties of 6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one?
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one has a molecular weight of 362.44 g/mol, XLogP of 3.12, 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-(naphthalen-2-ylmethyl)-7H-purin-8-one is sourced from PubChem (CID 11646237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).