6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

C17H19F3N6O — CID 11696575

IUPAC6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H19F3N6O/c1-2-3-8-22-15-24-13(21)12-14(25-15)26(16(27)23-12)9-10-4-6-11(7-5-10)17(18,19)20/h4-7H,2-3,8-9H2,1H3,(H,23,27)(H3,21,22,24,25)
InChIKeyJWQVALNUTRHORT-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.98
Rot. Bonds6

About 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 11696575) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID11696575
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H19F3N6O/c1-2-3-8-22-15-24-13(21)12-14(25-15)26(16(27)23-12)9-10-4-6-11(7-5-10)17(18,19)20/h4-7H,2-3,8-9H2,1H3,(H,23,27)(H3,21,22,24,25)
InChIKeyJWQVALNUTRHORT-UHFFFAOYSA-N
XLogP2.98
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.98
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-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 11696575) is 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is JWQVALNUTRHORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-2-3-8-22-15-24-13(21)12-14(25-15)26(16(27)23-12)9-10-4-6-11(7-5-10)17(18,19)20/h4-7H,2-3,8-9H2,1H3,(H,23,27)(H3,21,22,24,25).
What are the key properties of 6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 380.37 g/mol, XLogP of 2.98, 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-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 11696575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).