N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C26H35F4N5O2 — CID 166013265

About N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 166013265) has the molecular formula C26H35F4N5O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 166013265
• Molecular Formula: C26H35F4N5O2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NCC3(C)CC3(F)F)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C26H35F4N5O2/c1-24(16-26(24,29)30)17-31-22-18-14-20(36-2)21(37-13-5-10-34-8-3-4-9-34)15-19(18)32-23(33-22)35-11-6-25(27,28)7-12-35/h14-15H,3-13,16-17H2,1-2H3,(H,31,32,33)
• InChIKey: MTRPSHJUTWUPAZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 62.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 166013265) is N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NCC3(C)CC3(F)F)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is MTRPSHJUTWUPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F4N5O2/c1-24(16-26(24,29)30)17-31-22-18-14-20(36-2)21(37-13-5-10-34-8-3-4-9-34)15-19(18)32-23(33-22)35-11-6-25(27,28)7-12-35/h14-15H,3-13,16-17H2,1-2H3,(H,31,32,33).

What are the key properties of N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 525.59 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,2-difluoro-1-methylcyclopropyl)methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 166013265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).