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

C27H27F4N5O — CID 163856430

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

N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163856430) has the molecular formula C27H27F4N5O and a molecular weight of 513.54 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• PubChem CID: 163856430
• Molecular Formula: C27H27F4N5O
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• SMILES: COc1cc2c(Nc3cc(F)cc(F)c3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C27H27F4N5O/c1-37-24-17-22-23(13-18(24)5-4-10-35-8-2-3-9-35)33-26(36-11-6-27(30,31)7-12-36)34-25(22)32-21-15-19(28)14-20(29)16-21/h13-17H,2-3,6-12H2,1H3,(H,32,33,34)
• InChIKey: ANFAZQGOIUQLLF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163856430) is N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

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

The canonical SMILES for N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(Nc3cc(F)cc(F)c3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.

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

The InChIKey is ANFAZQGOIUQLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O/c1-37-24-17-22-23(13-18(24)5-4-10-35-8-2-3-9-35)33-26(36-11-6-27(30,31)7-12-36)34-25(22)32-21-15-19(28)14-20(29)16-21/h13-17H,2-3,6-12H2,1H3,(H,32,33,34).

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

N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 513.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163856430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).