2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C26H28F2N6O — CID 163840788

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163840788) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• PubChem CID: 163840788
• Molecular Formula: C26H28F2N6O
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccccn3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C26H28F2N6O/c1-35-22-18-20-21(17-19(22)7-6-14-33-12-4-5-13-33)30-25(34-15-9-26(27,28)10-16-34)32-24(20)31-23-8-2-3-11-29-23/h2-3,8,11,17-18H,4-5,9-10,12-16H2,1H3,(H,29,30,31,32)
• InChIKey: JJJGZETWJUDHQE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163840788) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(Nc3ccccn3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The InChIKey is JJJGZETWJUDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-35-22-18-20-21(17-19(22)7-6-14-33-12-4-5-13-33)30-25(34-15-9-26(27,28)10-16-34)32-24(20)31-23-8-2-3-11-29-23/h2-3,8,11,17-18H,4-5,9-10,12-16H2,1H3,(H,29,30,31,32).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 478.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163840788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).