1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H21F2N5O — CID 155003485

IUPAC1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)cccc3F)cc1)nn2C1CCCCC1
InChIInChI=1S/C23H21F2N5O/c24-17-7-4-8-18(25)21(17)31-16-11-9-14(10-12-16)20-19-22(26)27-13-28-23(19)30(29-20)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H2,26,27,28)
InChIKeyQULWUYOWLOXPEE-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.65
Rot. Bonds4

About 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155003485) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID155003485
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3c(F)cccc3F)cc1)nn2C1CCCCC1
InChIInChI=1S/C23H21F2N5O/c24-17-7-4-8-18(25)21(17)31-16-11-9-14(10-12-16)20-19-22(26)27-13-28-23(19)30(29-20)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H2,26,27,28)
InChIKeyQULWUYOWLOXPEE-UHFFFAOYSA-N
XLogP5.65
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane
CID 161241899
3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72695243
3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
CID 175239511
1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163405666
(2R)-2-[[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71015862
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
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-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 155003489
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 155003485) is 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3c(F)cccc3F)cc1)nn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QULWUYOWLOXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c24-17-7-4-8-18(25)21(17)31-16-11-9-14(10-12-16)20-19-22(26)27-13-28-23(19)30(29-20)15-5-2-1-3-6-15/h4,7-13,15H,1-3,5-6H2,(H2,26,27,28).
What are the key properties of 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 421.45 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).