6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol

C20H18F3N5O2 — CID 138567624

IUPAC6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol
SMILESCC1C(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)=CC=CC1O
InChIInChI=1S/C20H18F3N5O2/c1-12-13(3-2-4-17(12)29)10-28-19-16(9-26-28)18(24-11-25-19)27-14-5-7-15(8-6-14)30-20(21,22)23/h2-9,11-12,17,29H,10H2,1H3,(H,24,25,27)
InChIKeyIRBFDFCEIGNWFI-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.96
Rot. Bonds5

About 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol

6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol (PubChem CID 138567624) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol
PubChem CID138567624
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol
SMILESCC1C(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)=CC=CC1O
InChIInChI=1S/C20H18F3N5O2/c1-12-13(3-2-4-17(12)29)10-28-19-16(9-26-28)18(24-11-25-19)27-14-5-7-15(8-6-14)30-20(21,22)23/h2-9,11-12,17,29H,10H2,1H3,(H,24,25,27)
InChIKeyIRBFDFCEIGNWFI-UHFFFAOYSA-N
XLogP3.96
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-aminooxiran-2-yl)ethyl]-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 126745108
2-[2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
CID 42633495
1-ethyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1107332
N-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930210
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 15955022
1-benzyl-N-(4-ethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 711559
2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 42633857
3-methyl-N-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7659052
6-N-(4-methoxyphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19149157
N-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069938
7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 142705520
N-(4-ethoxyphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 875439

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol (CID 138567624) is 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol is CC1C(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)=CC=CC1O.
What is the InChIKey of 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is IRBFDFCEIGNWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-12-13(3-2-4-17(12)29)10-28-19-16(9-26-28)18(24-11-25-19)27-14-5-7-15(8-6-14)30-20(21,22)23/h2-9,11-12,17,29H,10H2,1H3,(H,24,25,27).
What are the key properties of 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol?
6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 417.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 138567624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).