N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide

C28H22F2N4O5 — CID 155671403

About N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide

N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide (PubChem CID 155671403) has the molecular formula C28H22F2N4O5 and a molecular weight of 532.50 g/mol. Its IUPAC name is N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide
• PubChem CID: 155671403
• Molecular Formula: C28H22F2N4O5
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide
• SMILES: COc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4ccc(C(C)(C)C#N)cc4)c(F)c3)c2cc1OC
• InChI: InChI=1S/C28H22F2N4O5/c1-28(2,13-31)15-5-7-16(8-6-15)34-26(36)25(35)24-19(29)9-17(10-20(24)30)39-27-18-11-22(37-3)23(38-4)12-21(18)32-14-33-27/h5-12,14H,1-4H3,(H,34,36)
• InChIKey: YBUQIVXAGIWRJZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 123.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

The IUPAC name of N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide (CID 155671403) is N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide.

What is the SMILES notation for N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

The canonical SMILES for N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide is COc1cc2ncnc(Oc3cc(F)c(C(=O)C(=O)Nc4ccc(C(C)(C)C#N)cc4)c(F)c3)c2cc1OC.

What is the InChIKey of N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

The InChIKey is YBUQIVXAGIWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O5/c1-28(2,13-31)15-5-7-16(8-6-15)34-26(36)25(35)24-19(29)9-17(10-20(24)30)39-27-18-11-22(37-3)23(38-4)12-21(18)32-14-33-27/h5-12,14H,1-4H3,(H,34,36).

What are the key properties of N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide?

N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide has a molecular weight of 532.50 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2,6-difluorophenyl]-2-oxoacetamide is sourced from PubChem (CID 155671403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).