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

C26H33F2N5OS — CID 169082820

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine (PubChem CID 169082820) has the molecular formula C26H33F2N5OS and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine
• PubChem CID: 169082820
• Molecular Formula: C26H33F2N5OS
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCSCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C26H33F2N5OS/c1-34-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-35-16-7-20/h17-18,20H,2-3,6-16H2,1H3,(H,29,30,31)
• InChIKey: ZWNZJFDMJNNHQW-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.63
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-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine (CID 169082820) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine.

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

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCSCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.

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

The InChIKey is ZWNZJFDMJNNHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5OS/c1-34-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-35-16-7-20/h17-18,20H,2-3,6-16H2,1H3,(H,29,30,31).

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine has a molecular weight of 501.65 g/mol, XLogP of 4.63, 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-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(thian-4-yl)quinazolin-4-amine is sourced from PubChem (CID 169082820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).