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

C24H27F2N7O2 — CID 165146468

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

N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 165146468) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 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-1,3,4-oxadiazol-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-1,3,4-oxadiazol-2-amine
• PubChem CID: 165146468
• Molecular Formula: C24H27F2N7O2
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3,4-oxadiazol-2-amine
• SMILES: COc1cc2c(Nc3nnc(C)o3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C24H27F2N7O2/c1-16-30-31-23(35-16)29-21-18-15-20(34-2)17(6-5-11-32-9-3-4-10-32)14-19(18)27-22(28-21)33-12-7-24(25,26)8-13-33/h14-15H,3-4,7-13H2,1-2H3,(H,27,28,29,31)
• InChIKey: UKVPQQXBKKEGFT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 92.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-1,3,4-oxadiazol-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-1,3,4-oxadiazol-2-amine (CID 165146468) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3,4-oxadiazol-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-1,3,4-oxadiazol-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-1,3,4-oxadiazol-2-amine is COc1cc2c(Nc3nnc(C)o3)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-1,3,4-oxadiazol-2-amine?

The InChIKey is UKVPQQXBKKEGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c1-16-30-31-23(35-16)29-21-18-15-20(34-2)17(6-5-11-32-9-3-4-10-32)14-19(18)27-22(28-21)33-12-7-24(25,26)8-13-33/h14-15H,3-4,7-13H2,1-2H3,(H,27,28,29,31).

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-1,3,4-oxadiazol-2-amine?

N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]-5-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 483.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 165146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).