3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C₃₂H₃₃FN₆O₃ — CID 118217339

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

3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217339) has the molecular formula C₃₂H₃₃FN₆O₃ and a molecular weight of 568.65 g/mol. Its IUPAC name is 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118217339
• Molecular Formula: C₃₂H₃₃FN₆O₃
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.26
• IUPAC Name: 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4C4CCCC4)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C32H33FN6O3/c33-22-16-27(41-19-25-6-3-13-38(25)23-4-1-2-5-23)18-28(17-22)42-26-9-7-21(8-10-26)30-29-31(34)35-20-36-32(29)39(37-30)24-11-14-40-15-12-24/h3,6-10,13,16-18,20,23-24H,1-2,4-5,11-12,14-15,19H2,(H2,34,35,36)
• InChIKey: YFWYBZZVALNMQE-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217339) is 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4C4CCCC4)c3)cc1)nn2C1CCOCC1.

What is the InChIKey of 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is YFWYBZZVALNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3/c33-22-16-27(41-19-25-6-3-13-38(25)23-4-1-2-5-23)18-28(17-22)42-26-9-7-21(8-10-26)30-29-31(34)35-20-36-32(29)39(37-30)24-11-14-40-15-12-24/h3,6-10,13,16-18,20,23-24H,1-2,4-5,11-12,14-15,19H2,(H2,34,35,36).

What are the key properties of 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 568.65 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118217339 — identifiers, structure, computed properties (public domain)

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