2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

C26H23FN6O3 — CID 72694940

IUPAC2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C26H23FN6O3/c1-16-2-3-17(13-29-16)14-35-21-10-19(27)11-22(12-21)36-20-6-4-18(5-7-20)24-23-25(28)30-15-31-26(23)33(32-24)8-9-34/h2-7,10-13,15,34H,8-9,14H2,1H3,(H2,28,30,31)
InChIKeyFEVGMISPGOZBKQ-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.28
Rot. Bonds8

About 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 72694940) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID72694940
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C26H23FN6O3/c1-16-2-3-17(13-29-16)14-35-21-10-19(27)11-22(12-21)36-20-6-4-18(5-7-20)24-23-25(28)30-15-31-26(23)33(32-24)8-9-34/h2-7,10-13,15,34H,8-9,14H2,1H3,(H2,28,30,31)
InChIKeyFEVGMISPGOZBKQ-UHFFFAOYSA-N
XLogP4.28
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 72694940) is 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is FEVGMISPGOZBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-16-2-3-17(13-29-16)14-35-21-10-19(27)11-22(12-21)36-20-6-4-18(5-7-20)24-23-25(28)30-15-31-26(23)33(32-24)8-9-34/h2-7,10-13,15,34H,8-9,14H2,1H3,(H2,28,30,31).
What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 486.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 72694940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).