6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H31N7O — CID 146174212

About 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine

6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146174212) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 146174212
• Molecular Formula: C22H31N7O
• Molecular Weight: 409.54 g/mol
• Exact Mass: 409.26
• IUPAC Name: 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1nc(OCc2ccncc2)nc2c1cnn2CCCCCCCN1CCCC1
• InChI: InChI=1S/C22H31N7O/c23-20-19-16-25-29(15-5-3-1-2-4-12-28-13-6-7-14-28)21(19)27-22(26-20)30-17-18-8-10-24-11-9-18/h8-11,16H,1-7,12-15,17H2,(H2,23,26,27)
• InChIKey: UUEVKMTVNVCWRQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 94.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146174212) is 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(OCc2ccncc2)nc2c1cnn2CCCCCCCN1CCCC1.

What is the InChIKey of 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UUEVKMTVNVCWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c23-20-19-16-25-29(15-5-3-1-2-4-12-28-13-6-7-14-28)21(19)27-22(26-20)30-17-18-8-10-24-11-9-18/h8-11,16H,1-7,12-15,17H2,(H2,23,26,27).

What are the key properties of 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine?

6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 409.54 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146174212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).