3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C17H16FN7O — CID 68891193

IUPAC3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCCc3ncc[nH]3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C17H16FN7O/c1-25-16-11(9-22-17(19)23-16)15(24-25)10-2-3-13(12(18)8-10)26-7-4-14-20-5-6-21-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyCVDOSYSWLNKTRM-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.10
Rot. Bonds5

About 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 68891193) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID68891193
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCCc3ncc[nH]3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C17H16FN7O/c1-25-16-11(9-22-17(19)23-16)15(24-25)10-2-3-13(12(18)8-10)26-7-4-14-20-5-6-21-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H2,19,22,23)
InChIKeyCVDOSYSWLNKTRM-UHFFFAOYSA-N
XLogP2.10
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68891998
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol
CID 68894864
3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25003320
5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride
CID 86630408
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-4-methoxybenzaldehyde
CID 86630405
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide
CID 68961646
[3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-5-yl]carbamic acid
CID 123878971
2-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-1H-imidazole
CID 23218982
CID 68957814
CID 68957814
5-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 57445392
4-[4-[(2R)-2,4-dimethylpentoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 145286257
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 68891193) is 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2ccc(OCCc3ncc[nH]3)c(F)c2)c2cnc(N)nc21.
What is the InChIKey of 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is CVDOSYSWLNKTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O/c1-25-16-11(9-22-17(19)23-16)15(24-25)10-2-3-13(12(18)8-10)26-7-4-14-20-5-6-21-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H2,19,22,23).
What are the key properties of 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 353.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 68891193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).