[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate

C25H24FN5O3 — CID 155003489

IUPAC[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24FN5O3/c1-15(32)33-19-6-4-5-17(13-19)31-25-22(24(27)28-14-29-25)23(30-31)16-9-11-18(12-10-16)34-21-8-3-2-7-20(21)26/h2-3,7-12,14,17,19H,4-6,13H2,1H3,(H2,27,28,29)/t17-,19-/m1/s1
InChIKeyMCEGECOCHNVOFF-IEBWSBKVSA-N
MW461.50 g/mol
LogP5.05
Rot. Bonds5

About [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate

[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate (PubChem CID 155003489) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
PubChem CID155003489
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H24FN5O3/c1-15(32)33-19-6-4-5-17(13-19)31-25-22(24(27)28-14-29-25)23(30-31)16-9-11-18(12-10-16)34-21-8-3-2-7-20(21)26/h2-3,7-12,14,17,19H,4-6,13H2,1H3,(H2,27,28,29)/t17-,19-/m1/s1
InChIKeyMCEGECOCHNVOFF-IEBWSBKVSA-N
XLogP5.05
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 175040833
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
CID 175239511
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
CID 154646319
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
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
2-[3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 166667072
tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
CID 126701846
1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122695191
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
The IUPAC name of [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate (CID 155003489) is [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate.
What is the SMILES notation for [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
The canonical SMILES for [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate is CC(=O)O[C@@H]1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
The InChIKey is MCEGECOCHNVOFF-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-15(32)33-19-6-4-5-17(13-19)31-25-22(24(27)28-14-29-25)23(30-31)16-9-11-18(12-10-16)34-21-8-3-2-7-20(21)26/h2-3,7-12,14,17,19H,4-6,13H2,1H3,(H2,27,28,29)/t17-,19-/m1/s1.
What are the key properties of [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate has a molecular weight of 461.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate is sourced from PubChem (CID 155003489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).