1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C19H14F3N5O — CID 5092936

IUPAC1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2ncc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)cc1
InChIInChI=1S/C19H14F3N5O/c1-28-15-7-5-14(6-8-15)27-18-16(10-25-27)17(23-11-24-18)26-13-4-2-3-12(9-13)19(20,21)22/h2-11H,1H3,(H,23,24,26)
InChIKeyKHYUFEOSTFOQTE-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.59
Rot. Bonds4

About 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 5092936) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID5092936
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2ncc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)cc1
InChIInChI=1S/C19H14F3N5O/c1-28-15-7-5-14(6-8-15)27-18-16(10-25-27)17(23-11-24-18)26-13-4-2-3-12(9-13)19(20,21)22/h2-11H,1H3,(H,23,24,26)
InChIKeyKHYUFEOSTFOQTE-UHFFFAOYSA-N
XLogP4.59
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 5092936) is 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-n2ncc3c(Nc4cccc(C(F)(F)F)c4)ncnc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KHYUFEOSTFOQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-28-15-7-5-14(6-8-15)27-18-16(10-25-27)17(23-11-24-18)26-13-4-2-3-12(9-13)19(20,21)22/h2-11H,1H3,(H,23,24,26).
What are the key properties of 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 385.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 5092936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).