3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol

C19H14F3N5O2 — CID 68628654

IUPAC3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
SMILESOc1cccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c1
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)29-15-6-4-13(5-7-15)26-17-16-9-25-27(18(16)24-11-23-17)10-12-2-1-3-14(28)8-12/h1-9,11,28H,10H2,(H,23,24,26)
InChIKeyHINMLOLPPYMZGW-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.22
Rot. Bonds5

About 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol

3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol (PubChem CID 68628654) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
PubChem CID68628654
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
SMILESOc1cccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c1
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)29-15-6-4-13(5-7-15)26-17-16-9-25-27(18(16)24-11-23-17)10-12-2-1-3-14(28)8-12/h1-9,11,28H,10H2,(H,23,24,26)
InChIKeyHINMLOLPPYMZGW-UHFFFAOYSA-N
XLogP4.22
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol (CID 68628654) is 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol is Oc1cccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)c1.
What is the InChIKey of 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
The InChIKey is HINMLOLPPYMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-19(21,22)29-15-6-4-13(5-7-15)26-17-16-9-25-27(18(16)24-11-23-17)10-12-2-1-3-14(28)8-12/h1-9,11,28H,10H2,(H,23,24,26).
What are the key properties of 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol?
3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol has a molecular weight of 401.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol is sourced from PubChem (CID 68628654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).