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

C26H24FN5O2S — CID 118217334

IUPAC3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C26H24FN5O2S/c1-15(2)32-26-23(25(28)29-14-30-26)24(31-32)17-5-7-19(8-6-17)34-21-11-18(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h4-12,14-15H,13H2,1-3H3,(H2,28,29,30)
InChIKeyCLBXPAIETQCHGW-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.54
Rot. Bonds7

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

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217334) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217334
Molecular FormulaC26H24FN5O2S
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C26H24FN5O2S/c1-15(2)32-26-23(25(28)29-14-30-26)24(31-32)17-5-7-19(8-6-17)34-21-11-18(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h4-12,14-15H,13H2,1-3H3,(H2,28,29,30)
InChIKeyCLBXPAIETQCHGW-UHFFFAOYSA-N
XLogP6.54
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 118217334) is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CLBXPAIETQCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-15(2)32-26-23(25(28)29-14-30-26)24(31-32)17-5-7-19(8-6-17)34-21-11-18(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h4-12,14-15H,13H2,1-3H3,(H2,28,29,30).
What are the key properties of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 489.58 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).