2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C25H33F2N7O2 — CID 165146439

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 165146439) has the molecular formula C25H33F2N7O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 165146439
• Molecular Formula: C25H33F2N7O2
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3[nH]ncc3C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C25H33F2N7O2/c1-17-16-28-32-22(17)30-23-18-14-20(35-2)21(36-13-5-10-33-8-3-4-9-33)15-19(18)29-24(31-23)34-11-6-25(26,27)7-12-34/h14-16H,3-13H2,1-2H3,(H2,28,29,30,31,32)
• InChIKey: DOXOSSZZGPMIAS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 91.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 165146439) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(Nc3[nH]ncc3C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is DOXOSSZZGPMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N7O2/c1-17-16-28-32-22(17)30-23-18-14-20(35-2)21(36-13-5-10-33-8-3-4-9-33)15-19(18)29-24(31-23)34-11-6-25(26,27)7-12-34/h14-16H,3-13H2,1-2H3,(H2,28,29,30,31,32).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 501.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 165146439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).