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

C13H10F3N5 — CID 175947933

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2nn(Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-6-10-11(17)18-7-19-12(10)20-21/h1-4,6-7H,5H2,(H2,17,18,19,20)
InChIKeyQNBPFQWCFGMQIX-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.48
Rot. Bonds2

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

2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175947933) has the molecular formula C13H10F3N5 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID175947933
Molecular FormulaC13H10F3N5
Molecular Weight293.25 g/mol
Exact Mass293.09
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2nn(Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-6-10-11(17)18-7-19-12(10)20-21/h1-4,6-7H,5H2,(H2,17,18,19,20)
InChIKeyQNBPFQWCFGMQIX-UHFFFAOYSA-N
XLogP2.48
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
7-[[3-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 69267923
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660
7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 67186508
2-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 167786376
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 60861273
4-iodo-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 90149446
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
CID 79001292
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
N-[3-[6-amino-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 71473852

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 175947933) is 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2nn(Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QNBPFQWCFGMQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5/c14-13(15,16)9-3-1-2-8(4-9)5-21-6-10-11(17)18-7-19-12(10)20-21/h1-4,6-7H,5H2,(H2,17,18,19,20).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 293.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175947933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).