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

C26H26FN5O4 — CID 175040833

IUPAC[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCCC(OC(C)=O)C4)c4ncnc(N)c34)cc2)c1F
InChIInChI=1S/C26H26FN5O4/c1-15(33)35-19-6-3-5-17(13-19)32-26-22(25(28)29-14-30-26)24(31-32)16-9-11-18(12-10-16)36-21-8-4-7-20(34-2)23(21)27/h4,7-12,14,17,19H,3,5-6,13H2,1-2H3,(H2,28,29,30)
InChIKeyVJOMYOBEVJSDPX-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.06
Rot. Bonds6

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

[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate (PubChem CID 175040833) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
PubChem CID175040833
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCCC(OC(C)=O)C4)c4ncnc(N)c34)cc2)c1F
InChIInChI=1S/C26H26FN5O4/c1-15(33)35-19-6-3-5-17(13-19)32-26-22(25(28)29-14-30-26)24(31-32)16-9-11-18(12-10-16)36-21-8-4-7-20(34-2)23(21)27/h4,7-12,14,17,19H,3,5-6,13H2,1-2H3,(H2,28,29,30)
InChIKeyVJOMYOBEVJSDPX-UHFFFAOYSA-N
XLogP5.06
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 155003489
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-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
CID 175239511
cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate
CID 175239546
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
N-[[4-[4-amino-1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 176774266
3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine
CID 155007058
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
5-[3-[4-[4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexanecarbonyl]piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170269278
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
The IUPAC name of [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate (CID 175040833) is [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate.
What is the SMILES notation for [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
The canonical SMILES for [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate is COc1cccc(Oc2ccc(-c3nn(C4CCCC(OC(C)=O)C4)c4ncnc(N)c34)cc2)c1F.
What is the InChIKey of [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
The InChIKey is VJOMYOBEVJSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-15(33)35-19-6-3-5-17(13-19)32-26-22(25(28)29-14-30-26)24(31-32)16-9-11-18(12-10-16)36-21-8-4-7-20(34-2)23(21)27/h4,7-12,14,17,19H,3,5-6,13H2,1-2H3,(H2,28,29,30).
What are the key properties of [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate?
[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate has a molecular weight of 491.52 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate is sourced from PubChem (CID 175040833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).