6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine

C17H12F3N5O — CID 10269806

IUPAC6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine
SMILESNc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-10(4-6-11)8-25-9-22-14-13(12-2-1-7-26-12)23-16(21)24-15(14)25/h1-7,9H,8H2,(H2,21,23,24)
InChIKeyLSFHXSDZJHMJAH-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.74
Rot. Bonds3

About 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine

6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine (PubChem CID 10269806) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine.

Molecular Properties

Compound Name6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine
PubChem CID10269806
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine
SMILESNc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-10(4-6-11)8-25-9-22-14-13(12-2-1-7-26-12)23-16(21)24-15(14)25/h1-7,9H,8H2,(H2,21,23,24)
InChIKeyLSFHXSDZJHMJAH-UHFFFAOYSA-N
XLogP3.74
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine?
The IUPAC name of 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine (CID 10269806) is 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine.
What is the SMILES notation for 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine?
The canonical SMILES for 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine is Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine?
The InChIKey is LSFHXSDZJHMJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-10(4-6-11)8-25-9-22-14-13(12-2-1-7-26-12)23-16(21)24-15(14)25/h1-7,9H,8H2,(H2,21,23,24).
What are the key properties of 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine?
6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine has a molecular weight of 359.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-amine is sourced from PubChem (CID 10269806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).