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

C27H25FN6O3S — CID 72694336

IUPAC3-[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
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C27H25FN6O3S/c1-16-30-13-23(38-16)14-36-21-10-18(28)11-22(12-21)37-20-4-2-17(3-5-20)25-24-26(29)31-15-32-27(24)34(33-25)19-6-8-35-9-7-19/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,29,31,32)
InChIKeyOFCMNTHBKGHLLP-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.70
Rot. Bonds7

About 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

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 (PubChem CID 72694336) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID72694336
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Name3-[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
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C27H25FN6O3S/c1-16-30-13-23(38-16)14-36-21-10-18(28)11-22(12-21)37-20-4-2-17(3-5-20)25-24-26(29)31-15-32-27(24)34(33-25)19-6-8-35-9-7-19/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,29,31,32)
InChIKeyOFCMNTHBKGHLLP-UHFFFAOYSA-N
XLogP5.70
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.70
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-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694336) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)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-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OFCMNTHBKGHLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-16-30-13-23(38-16)14-36-21-10-18(28)11-22(12-21)37-20-4-2-17(3-5-20)25-24-26(29)31-15-32-27(24)34(33-25)19-6-8-35-9-7-19/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,29,31,32).
What are the key properties of 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?
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 has a molecular weight of 532.60 g/mol, XLogP of 5.70, 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-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).