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

C28H26FN5O3S — CID 118217336

IUPAC3-[3-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1
InChIInChI=1S/C28H26FN5O3S/c1-17-5-7-22(38-17)15-36-20-3-2-4-21(14-20)37-24-8-6-18(13-23(24)29)26-25-27(30)31-16-32-28(25)34(33-26)19-9-11-35-12-10-19/h2-8,13-14,16,19H,9-12,15H2,1H3,(H2,30,31,32)
InChIKeyBVWGMTCENRPECV-UHFFFAOYSA-N
MW531.61 g/mol
LogP6.31
Rot. Bonds7

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

3-[3-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217336) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-[(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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217336
Molecular FormulaC28H26FN5O3S
Molecular Weight531.61 g/mol
Exact Mass531.17
IUPAC Name3-[3-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1
InChIInChI=1S/C28H26FN5O3S/c1-17-5-7-22(38-17)15-36-20-3-2-4-21(14-20)37-24-8-6-18(13-23(24)29)26-25-27(30)31-16-32-28(25)34(33-26)19-9-11-35-12-10-19/h2-8,13-14,16,19H,9-12,15H2,1H3,(H2,30,31,32)
InChIKeyBVWGMTCENRPECV-UHFFFAOYSA-N
XLogP6.31
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.31
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-[(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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217336) is 3-[3-fluoro-4-[3-[(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-[(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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cccc(Oc3ccc(-c4nn(C5CCOCC5)c5ncnc(N)c45)cc3F)c2)s1.
What is the InChIKey of 3-[3-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BVWGMTCENRPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-17-5-7-22(38-17)15-36-20-3-2-4-21(14-20)37-24-8-6-18(13-23(24)29)26-25-27(30)31-16-32-28(25)34(33-26)19-9-11-35-12-10-19/h2-8,13-14,16,19H,9-12,15H2,1H3,(H2,30,31,32).
What are the key properties of 3-[3-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-fluoro-4-[3-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 531.61 g/mol, XLogP of 6.31, 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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).