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

C29H27FN6O2 — CID 72694840

IUPAC3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(CCc4ccccn4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C29H27FN6O2/c30-21-15-19(4-7-22-3-1-2-12-32-22)16-25(17-21)38-24-8-5-20(6-9-24)27-26-28(31)33-18-34-29(26)36(35-27)23-10-13-37-14-11-23/h1-3,5-6,8-9,12,15-18,23H,4,7,10-11,13-14H2,(H2,31,33,34)
InChIKeySXKVSUNMESNIDL-UHFFFAOYSA-N
MW510.57 g/mol
LogP5.54
Rot. Bonds7

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

3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694840) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694840
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(CCc4ccccn4)c3)cc1)nn2C1CCOCC1
InChIInChI=1S/C29H27FN6O2/c30-21-15-19(4-7-22-3-1-2-12-32-22)16-25(17-21)38-24-8-5-20(6-9-24)27-26-28(31)33-18-34-29(26)36(35-27)23-10-13-37-14-11-23/h1-3,5-6,8-9,12,15-18,23H,4,7,10-11,13-14H2,(H2,31,33,34)
InChIKeySXKVSUNMESNIDL-UHFFFAOYSA-N
XLogP5.54
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[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-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694840) is 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(CCc4ccccn4)c3)cc1)nn2C1CCOCC1.
What is the InChIKey of 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SXKVSUNMESNIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c30-21-15-19(4-7-22-3-1-2-12-32-22)16-25(17-21)38-24-8-5-20(6-9-24)27-26-28(31)33-18-34-29(26)36(35-27)23-10-13-37-14-11-23/h1-3,5-6,8-9,12,15-18,23H,4,7,10-11,13-14H2,(H2,31,33,34).
What are the key properties of 3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 510.57 g/mol, XLogP of 5.54, 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-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).