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

C24H22FN7O3 — CID 72695155

IUPAC2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H22FN7O3/c1-31-14-27-11-17(31)12-34-19-8-16(25)9-20(10-19)35-18-4-2-15(3-5-18)22-21-23(26)28-13-29-24(21)32(30-22)6-7-33/h2-5,8-11,13-14,33H,6-7,12H2,1H3,(H2,26,28,29)
InChIKeyOWOPRNQMPYWNLL-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.31
Rot. Bonds8

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

2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 72695155) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID72695155
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H22FN7O3/c1-31-14-27-11-17(31)12-34-19-8-16(25)9-20(10-19)35-18-4-2-15(3-5-18)22-21-23(26)28-13-29-24(21)32(30-22)6-7-33/h2-5,8-11,13-14,33H,6-7,12H2,1H3,(H2,26,28,29)
InChIKeyOWOPRNQMPYWNLL-UHFFFAOYSA-N
XLogP3.31
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Unii-XX8E5WP7FS
CID 118009787
Methyl substituted pyrazole, 27
CID 23648674
1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
Methyl substituted pyrazole, 28
CID 23648676
US10399985, Example 41
CID 118288257
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenylpyrazolo[1,5-d][1,2,4]triazine
CID 9865768
3,7-bis(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9888315
7-(2-fluorophenyl)-3-(3-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9909977
3-(2,6-difluorophenyl)-7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406861
3-(2-fluorophenyl)-7-(4-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406877
3-(2,5-difluorophenyl)-7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 18406904
2-[(3-methoxyphenoxy)methyl]-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 663418

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 72695155) is 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CCO)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is OWOPRNQMPYWNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-31-14-27-11-17(31)12-34-19-8-16(25)9-20(10-19)35-18-4-2-15(3-5-18)22-21-23(26)28-13-29-24(21)32(30-22)6-7-33/h2-5,8-11,13-14,33H,6-7,12H2,1H3,(H2,26,28,29).
What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
2-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 475.48 g/mol, XLogP of 3.31, 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-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 72695155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).