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

C25H22FN7O3 — CID 72695050

IUPAC2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C25H22FN7O3/c1-15-28-11-16(12-29-15)13-35-20-8-18(26)9-21(10-20)36-19-4-2-17(3-5-19)23-22-24(27)30-14-31-25(22)33(32-23)6-7-34/h2-5,8-12,14,34H,6-7,13H2,1H3,(H2,27,30,31)
InChIKeySGGLIBXDJPGCSI-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.68
Rot. Bonds8

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

2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 72695050) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID72695050
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC Name2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C25H22FN7O3/c1-15-28-11-16(12-29-15)13-35-20-8-18(26)9-21(10-20)36-19-4-2-17(3-5-19)23-22-24(27)30-14-31-25(22)33(32-23)6-7-34/h2-5,8-12,14,34H,6-7,13H2,1H3,(H2,27,30,31)
InChIKeySGGLIBXDJPGCSI-UHFFFAOYSA-N
XLogP3.68
TPSA134.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 72695050) is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)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-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is Cc1ncc(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-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is SGGLIBXDJPGCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c1-15-28-11-16(12-29-15)13-35-20-8-18(26)9-21(10-20)36-19-4-2-17(3-5-19)23-22-24(27)30-14-31-25(22)33(32-23)6-7-34/h2-5,8-12,14,34H,6-7,13H2,1H3,(H2,27,30,31).
What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 487.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 72695050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).