2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

C17H18F4N6O — CID 70951964

IUPAC2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESNCCCCNc1ncc2[nH]c(=O)n(Cc3cc(F)ccc3C(F)(F)F)c2n1
InChIInChI=1S/C17H18F4N6O/c18-11-3-4-12(17(19,20)21)10(7-11)9-27-14-13(25-16(27)28)8-24-15(26-14)23-6-2-1-5-22/h3-4,7-8H,1-2,5-6,9,22H2,(H,25,28)(H,23,24,26)
InChIKeyLAIVNLBIAWSKJL-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.48
Rot. Bonds7

About 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 70951964) has the molecular formula C17H18F4N6O and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID70951964
Molecular FormulaC17H18F4N6O
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC Name2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESNCCCCNc1ncc2[nH]c(=O)n(Cc3cc(F)ccc3C(F)(F)F)c2n1
InChIInChI=1S/C17H18F4N6O/c18-11-3-4-12(17(19,20)21)10(7-11)9-27-14-13(25-16(27)28)8-24-15(26-14)23-6-2-1-5-22/h3-4,7-8H,1-2,5-6,9,22H2,(H,25,28)(H,23,24,26)
InChIKeyLAIVNLBIAWSKJL-UHFFFAOYSA-N
XLogP2.48
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.48
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 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 70951964) is 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is NCCCCNc1ncc2[nH]c(=O)n(Cc3cc(F)ccc3C(F)(F)F)c2n1.
What is the InChIKey of 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is LAIVNLBIAWSKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N6O/c18-11-3-4-12(17(19,20)21)10(7-11)9-27-14-13(25-16(27)28)8-24-15(26-14)23-6-2-1-5-22/h3-4,7-8H,1-2,5-6,9,22H2,(H,25,28)(H,23,24,26).
What are the key properties of 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 398.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 70951964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).