3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C15H14F3N5O — CID 131967203

IUPAC3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O/c1-3-24-10-5-4-8(6-9(10)15(16,17)18)12-11-13(19)20-7-21-14(11)23(2)22-12/h4-7H,3H2,1-2H3,(H2,19,20,21)
InChIKeyWIGBIMHGOSORRQ-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.03
Rot. Bonds3

About 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 131967203) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID131967203
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5O/c1-3-24-10-5-4-8(6-9(10)15(16,17)18)12-11-13(19)20-7-21-14(11)23(2)22-12/h4-7H,3H2,1-2H3,(H2,19,20,21)
InChIKeyWIGBIMHGOSORRQ-UHFFFAOYSA-N
XLogP3.03
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166787512
3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269199
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269231
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-bromophenol
CID 24905331
1-cyclopentyl-3-(4-ethoxy-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905296
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine
CID 130380349
1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52942202
3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269174
1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58269223
3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 66580503
N-[2-[4-amino-3-[3-hydroxy-4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 123508117
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 118579024

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 131967203) is 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C(F)(F)F.
What is the InChIKey of 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WIGBIMHGOSORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c1-3-24-10-5-4-8(6-9(10)15(16,17)18)12-11-13(19)20-7-21-14(11)23(2)22-12/h4-7H,3H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 337.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 131967203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).