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

C28H26FN5O2S — CID 118217325

IUPAC1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C28H26FN5O2S/c1-17-6-11-24(37-17)15-35-22-12-19(29)13-23(14-22)36-21-9-7-18(8-10-21)26-25-27(30)31-16-32-28(25)34(33-26)20-4-2-3-5-20/h6-14,16,20H,2-5,15H2,1H3,(H2,30,31,32)
InChIKeyVDAUDMFTYQSQLK-UHFFFAOYSA-N
MW515.61 g/mol
LogP7.07
Rot. Bonds7

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

1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217325) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217325
Molecular FormulaC28H26FN5O2S
Molecular Weight515.61 g/mol
Exact Mass515.18
IUPAC Name1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C28H26FN5O2S/c1-17-6-11-24(37-17)15-35-22-12-19(29)13-23(14-22)36-21-9-7-18(8-10-21)26-25-27(30)31-16-32-28(25)34(33-26)20-4-2-3-5-20/h6-14,16,20H,2-5,15H2,1H3,(H2,30,31,32)
InChIKeyVDAUDMFTYQSQLK-UHFFFAOYSA-N
XLogP7.07
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217325) is 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VDAUDMFTYQSQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-17-6-11-24(37-17)15-35-22-12-19(29)13-23(14-22)36-21-9-7-18(8-10-21)26-25-27(30)31-16-32-28(25)34(33-26)20-4-2-3-5-20/h6-14,16,20H,2-5,15H2,1H3,(H2,30,31,32).
What are the key properties of 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 515.61 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).