3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol

C23H22FN5O3 — CID 175239511

IUPAC3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(O)c3F)cc1)nn2C1CCCC(O)C1
InChIInChI=1S/C23H22FN5O3/c24-20-17(31)5-2-6-18(20)32-16-9-7-13(8-10-16)21-19-22(25)26-12-27-23(19)29(28-21)14-3-1-4-15(30)11-14/h2,5-10,12,14-15,30-31H,1,3-4,11H2,(H2,25,26,27)
InChIKeyIXZRHCUKTZJFAO-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.19
Rot. Bonds4

About 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol

3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol (PubChem CID 175239511) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol.

Molecular Properties

Compound Name3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
PubChem CID175239511
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(O)c3F)cc1)nn2C1CCCC(O)C1
InChIInChI=1S/C23H22FN5O3/c24-20-17(31)5-2-6-18(20)32-16-9-7-13(8-10-16)21-19-22(25)26-12-27-23(19)29(28-21)14-3-1-4-15(30)11-14/h2,5-10,12,14-15,30-31H,1,3-4,11H2,(H2,25,26,27)
InChIKeyIXZRHCUKTZJFAO-UHFFFAOYSA-N
XLogP4.19
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol
CID 154638056
4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
CID 154646319
[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 175040833
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 155003489
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
bis(3-[4-amino-3-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol);cyclopentane-1,3-diol;3-[4-(4-fluorophenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;oxolane
CID 163753250
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163405666
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71015156

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol?
The IUPAC name of 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol (CID 175239511) is 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol.
What is the SMILES notation for 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol?
The canonical SMILES for 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol is Nc1ncnc2c1c(-c1ccc(Oc3cccc(O)c3F)cc1)nn2C1CCCC(O)C1.
What is the InChIKey of 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol?
The InChIKey is IXZRHCUKTZJFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c24-20-17(31)5-2-6-18(20)32-16-9-7-13(8-10-16)21-19-22(25)26-12-27-23(19)29(28-21)14-3-1-4-15(30)11-14/h2,5-10,12,14-15,30-31H,1,3-4,11H2,(H2,25,26,27).
What are the key properties of 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol?
3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol has a molecular weight of 435.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol is sourced from PubChem (CID 175239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).