3-[2-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 118217326

IUPAC3-[2-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)c(F)c3)c2)s1
InChIInChI=1S/C28H25F2N5O3S/c1-16-2-4-22(39-16)14-37-20-10-17(29)11-21(12-20)38-19-3-5-23(24(30)13-19)26-25-27(31)32-15-33-28(25)35(34-26)18-6-8-36-9-7-18/h2-5,10-13,15,18H,6-9,14H2,1H3,(H2,31,32,33)
InChIKeyXJPIDPODQKENKH-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.45
Rot. Bonds7

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

3-[2-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 118217326) has the molecular formula C28H25F2N5O3S and a molecular weight of 549.60 g/mol. Its IUPAC name is 3-[2-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-[2-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217326
Molecular FormulaC28H25F2N5O3S
Molecular Weight549.60 g/mol
Exact Mass549.16
IUPAC Name3-[2-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)c(F)c3)c2)s1
InChIInChI=1S/C28H25F2N5O3S/c1-16-2-4-22(39-16)14-37-20-10-17(29)11-21(12-20)38-19-3-5-23(24(30)13-19)26-25-27(31)32-15-33-28(25)35(34-26)18-6-8-36-9-7-18/h2-5,10-13,15,18H,6-9,14H2,1H3,(H2,31,32,33)
InChIKeyXJPIDPODQKENKH-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-[2-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-[2-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217326) is 3-[2-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-[2-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-[2-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)c(F)c3)c2)s1.
What is the InChIKey of 3-[2-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 XJPIDPODQKENKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O3S/c1-16-2-4-22(39-16)14-37-20-10-17(29)11-21(12-20)38-19-3-5-23(24(30)13-19)26-25-27(31)32-15-33-28(25)35(34-26)18-6-8-36-9-7-18/h2-5,10-13,15,18H,6-9,14H2,1H3,(H2,31,32,33).
What are the key properties of 3-[2-fluoro-4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-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-[2-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 118217326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).