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

C28H25F2N5O3S — CID 118217328

IUPAC3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1
InChIInChI=1S/C28H25F2N5O3S/c1-16-2-4-22(39-16)14-37-20-11-18(29)12-21(13-20)38-24-5-3-17(10-23(24)30)26-25-27(31)32-15-33-28(25)35(34-26)19-6-8-36-9-7-19/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,31,32,33)
InChIKeyOGPUYKHADGTMKK-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.45
Rot. Bonds7

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

3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217328) has the molecular formula C28H25F2N5O3S and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217328
Molecular FormulaC28H25F2N5O3S
Molecular Weight549.60 g/mol
Exact Mass549.16
IUPAC Name3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1
InChIInChI=1S/C28H25F2N5O3S/c1-16-2-4-22(39-16)14-37-20-11-18(29)12-21(13-20)38-24-5-3-17(10-23(24)30)26-25-27(31)32-15-33-28(25)35(34-26)19-6-8-36-9-7-19/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,31,32,33)
InChIKeyOGPUYKHADGTMKK-UHFFFAOYSA-N
XLogP6.45
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217328) is 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-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-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1.
What is the InChIKey of 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OGPUYKHADGTMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3S/c1-16-2-4-22(39-16)14-37-20-11-18(29)12-21(13-20)38-24-5-3-17(10-23(24)30)26-25-27(31)32-15-33-28(25)35(34-26)19-6-8-36-9-7-19/h2-5,10-13,15,19H,6-9,14H2,1H3,(H2,31,32,33).
What are the key properties of 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 549.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).