3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C25H23FN6O2S — CID 72694738

IUPAC3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C25H23FN6O2S/c1-14(2)32-25-22(24(27)29-13-30-25)23(31-32)16-4-6-18(7-5-16)34-20-9-17(26)8-19(10-20)33-12-21-11-28-15(3)35-21/h4-11,13-14H,12H2,1-3H3,(H2,27,29,30)
InChIKeyCIXFBKDZNZDQAF-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.93
Rot. Bonds7

About 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694738) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694738
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C25H23FN6O2S/c1-14(2)32-25-22(24(27)29-13-30-25)23(31-32)16-4-6-18(7-5-16)34-20-9-17(26)8-19(10-20)33-12-21-11-28-15(3)35-21/h4-11,13-14H,12H2,1-3H3,(H2,27,29,30)
InChIKeyCIXFBKDZNZDQAF-UHFFFAOYSA-N
XLogP5.93
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72694738) is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CIXFBKDZNZDQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-14(2)32-25-22(24(27)29-13-30-25)23(31-32)16-4-6-18(7-5-16)34-20-9-17(26)8-19(10-20)33-12-21-11-28-15(3)35-21/h4-11,13-14H,12H2,1-3H3,(H2,27,29,30).
What are the key properties of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 490.56 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).