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

C24H24FN5O4 — CID 154646319

IUPAC4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCC(O)C(O)C4)c4ncnc(N)c34)cc2)c1F
InChIInChI=1S/C24H24FN5O4/c1-33-18-3-2-4-19(21(18)25)34-15-8-5-13(6-9-15)22-20-23(26)27-12-28-24(20)30(29-22)14-7-10-16(31)17(32)11-14/h2-6,8-9,12,14,16-17,31-32H,7,10-11H2,1H3,(H2,26,27,28)
InChIKeyLSXMKVGTJUIKNH-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.46
Rot. Bonds5

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

4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol (PubChem CID 154646319) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
PubChem CID154646319
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCC(O)C(O)C4)c4ncnc(N)c34)cc2)c1F
InChIInChI=1S/C24H24FN5O4/c1-33-18-3-2-4-19(21(18)25)34-15-8-5-13(6-9-15)22-20-23(26)27-12-28-24(20)30(29-22)14-7-10-16(31)17(32)11-14/h2-6,8-9,12,14,16-17,31-32H,7,10-11H2,1H3,(H2,26,27,28)
InChIKeyLSXMKVGTJUIKNH-UHFFFAOYSA-N
XLogP3.46
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
[3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 175040833
3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
CID 175239511
3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxy-1-(4-methylcyclohexyl)pyrazolo[4,5-c]pyridin-4-amine
CID 155007058
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
[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 155003489
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
[5-[4-amino-7-chloro-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[4,5-c]pyridin-1-yl]oxan-2-yl]methanol
CID 169023575
cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate
CID 175239546
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
4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
CID 155003496

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol?
The IUPAC name of 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol (CID 154646319) is 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol.
What is the SMILES notation for 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol?
The canonical SMILES for 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol is COc1cccc(Oc2ccc(-c3nn(C4CCC(O)C(O)C4)c4ncnc(N)c34)cc2)c1F.
What is the InChIKey of 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol?
The InChIKey is LSXMKVGTJUIKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-33-18-3-2-4-19(21(18)25)34-15-8-5-13(6-9-15)22-20-23(26)27-12-28-24(20)30(29-22)14-7-10-16(31)17(32)11-14/h2-6,8-9,12,14,16-17,31-32H,7,10-11H2,1H3,(H2,26,27,28).
What are the key properties of 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol?
4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol has a molecular weight of 465.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol is sourced from PubChem (CID 154646319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).