4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C17H12F3N5O — CID 22015485

IUPAC4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-10(4-6-11)9-25-15-12(8-22-25)14(23-16(21)24-15)13-2-1-7-26-13/h1-8H,9H2,(H2,21,23,24)
InChIKeyIQLFDFPOVXRQQK-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.74
Rot. Bonds3

About 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine

4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 22015485) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID22015485
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-10(4-6-11)9-25-15-12(8-22-25)14(23-16(21)24-15)13-2-1-7-26-13/h1-8H,9H2,(H2,21,23,24)
InChIKeyIQLFDFPOVXRQQK-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 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 22015485) is 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine is Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is IQLFDFPOVXRQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-10(4-6-11)9-25-15-12(8-22-25)14(23-16(21)24-15)13-2-1-7-26-13/h1-8H,9H2,(H2,21,23,24).
What are the key properties of 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-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 4-(furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 22015485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).