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

C27H25FN6O3S — CID 72694436

IUPAC3-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1
InChIInChI=1S/C27H25FN6O3S/c1-16-30-13-21(38-16)14-36-19-3-2-4-20(12-19)37-23-6-5-17(11-22(23)28)25-24-26(29)31-15-32-27(24)34(33-25)18-7-9-35-10-8-18/h2-6,11-13,15,18H,7-10,14H2,1H3,(H2,29,31,32)
InChIKeyCVSADKXQNLDZLF-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.70
Rot. Bonds7

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

3-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694436) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-[(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-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694436
Molecular FormulaC27H25FN6O3S
Molecular Weight532.60 g/mol
Exact Mass532.17
IUPAC Name3-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ncc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1
InChIInChI=1S/C27H25FN6O3S/c1-16-30-13-21(38-16)14-36-19-3-2-4-20(12-19)37-23-6-5-17(11-22(23)28)25-24-26(29)31-15-32-27(24)34(33-25)18-7-9-35-10-8-18/h2-6,11-13,15,18H,7-10,14H2,1H3,(H2,29,31,32)
InChIKeyCVSADKXQNLDZLF-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-[3-fluoro-4-[3-[(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-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694436) is 3-[3-fluoro-4-[3-[(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-[3-fluoro-4-[3-[(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-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1.
What is the InChIKey of 3-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CVSADKXQNLDZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-16-30-13-21(38-16)14-36-19-3-2-4-20(12-19)37-23-6-5-17(11-22(23)28)25-24-26(29)31-15-32-27(24)34(33-25)18-7-9-35-10-8-18/h2-6,11-13,15,18H,7-10,14H2,1H3,(H2,29,31,32).
What are the key properties of 3-[3-fluoro-4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-fluoro-4-[3-[(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-[3-fluoro-4-[3-[(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 72694436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).