3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H23FN6O3S — CID 72695752

IUPAC3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C26H23FN6O3S/c27-17-9-20(35-13-22-12-29-15-37-22)11-21(10-17)36-19-3-1-16(2-4-19)24-23-25(28)30-14-31-26(23)33(32-24)18-5-7-34-8-6-18/h1-4,9-12,14-15,18H,5-8,13H2,(H2,28,30,31)
InChIKeyTWHFPRBXRRLSCB-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.39
Rot. Bonds7

About 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695752) has the molecular formula C26H23FN6O3S and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695752
Molecular FormulaC26H23FN6O3S
Molecular Weight518.57 g/mol
Exact Mass518.15
IUPAC Name3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C26H23FN6O3S/c27-17-9-20(35-13-22-12-29-15-37-22)11-21(10-17)36-19-3-1-16(2-4-19)24-23-25(28)30-14-31-26(23)33(32-24)18-5-7-34-8-6-18/h1-4,9-12,14-15,18H,5-8,13H2,(H2,28,30,31)
InChIKeyTWHFPRBXRRLSCB-UHFFFAOYSA-N
XLogP5.39
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695752) is 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is TWHFPRBXRRLSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3S/c27-17-9-20(35-13-22-12-29-15-37-22)11-21(10-17)36-19-3-1-16(2-4-19)24-23-25(28)30-14-31-26(23)33(32-24)18-5-7-34-8-6-18/h1-4,9-12,14-15,18H,5-8,13H2,(H2,28,30,31).
What are the key properties of 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 518.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).