N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine

C25H28F2N6OS — CID 165146419

About N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine

N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine (PubChem CID 165146419) has the molecular formula C25H28F2N6OS and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine
• PubChem CID: 165146419
• Molecular Formula: C25H28F2N6OS
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine
• SMILES: COc1cc2c(Nc3ncc(C)s3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C25H28F2N6OS/c1-17-16-28-24(35-17)31-22-19-15-21(34-2)18(6-5-11-32-9-3-4-10-32)14-20(19)29-23(30-22)33-12-7-25(26,27)8-13-33/h14-16H,3-4,7-13H2,1-2H3,(H,28,29,30,31)
• InChIKey: XKWCDYYLSXVMCI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine (CID 165146419) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine is COc1cc2c(Nc3ncc(C)s3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine?

The InChIKey is XKWCDYYLSXVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-17-16-28-24(35-17)31-22-19-15-21(34-2)18(6-5-11-32-9-3-4-10-32)14-20(19)29-23(30-22)33-12-7-25(26,27)8-13-33/h14-16H,3-4,7-13H2,1-2H3,(H,28,29,30,31).

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine?

N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine has a molecular weight of 498.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 165146419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).