1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H28FN7O2 — CID 72695247

IUPAC1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)n1C
InChIInChI=1S/C28H28FN7O2/c1-17-31-14-21(35(17)2)15-37-23-11-19(29)12-24(13-23)38-22-9-7-18(8-10-22)26-25-27(30)32-16-33-28(25)36(34-26)20-5-3-4-6-20/h7-14,16,20H,3-6,15H2,1-2H3,(H2,30,32,33)
InChIKeyOADPKQRLKONVEB-UHFFFAOYSA-N
MW513.58 g/mol
LogP5.74
Rot. Bonds7

About 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695247) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695247
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)n1C
InChIInChI=1S/C28H28FN7O2/c1-17-31-14-21(35(17)2)15-37-23-11-19(29)12-24(13-23)38-22-9-7-18(8-10-22)26-25-27(30)32-16-33-28(25)36(34-26)20-5-3-4-6-20/h7-14,16,20H,3-6,15H2,1-2H3,(H2,30,32,33)
InChIKeyOADPKQRLKONVEB-UHFFFAOYSA-N
XLogP5.74
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine
CID 123183633
3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695153
3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90075700
3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694639
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72695243
1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 145192656
3-[4-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72694434
3-[3-fluoro-4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694433
3-(4-bromophenyl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2-(dimethylamino)acetic acid;3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162176248
2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[1-(2-methoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 161478828

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695247) is 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)n1C.
What is the InChIKey of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OADPKQRLKONVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-17-31-14-21(35(17)2)15-37-23-11-19(29)12-24(13-23)38-22-9-7-18(8-10-22)26-25-27(30)32-16-33-28(25)36(34-26)20-5-3-4-6-20/h7-14,16,20H,3-6,15H2,1-2H3,(H2,30,32,33).
What are the key properties of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 513.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).