2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide

C30H33F2N5O2 — CID 167266610

About 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide

2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide (PubChem CID 167266610) has the molecular formula C30H33F2N5O2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
• PubChem CID: 167266610
• Molecular Formula: C30H33F2N5O2
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
• SMILES: COc1ccc(N(C)c2ccc3nc(C)nc(NCc4cccc(C(C)(F)F)c4)c3c2)cc1CC(=O)N(C)C
• InChI: InChI=1S/C30H33F2N5O2/c1-19-34-26-12-10-24(37(5)23-11-13-27(39-6)21(15-23)16-28(38)36(3)4)17-25(26)29(35-19)33-18-20-8-7-9-22(14-20)30(2,31)32/h7-15,17H,16,18H2,1-6H3,(H,33,34,35)
• InChIKey: JFKIVAMUSUQYAI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide (CID 167266610) is 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide is COc1ccc(N(C)c2ccc3nc(C)nc(NCc4cccc(C(C)(F)F)c4)c3c2)cc1CC(=O)N(C)C.

What is the InChIKey of 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

The InChIKey is JFKIVAMUSUQYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O2/c1-19-34-26-12-10-24(37(5)23-11-13-27(39-6)21(15-23)16-28(38)36(3)4)17-25(26)29(35-19)33-18-20-8-7-9-22(14-20)30(2,31)32/h7-15,17H,16,18H2,1-6H3,(H,33,34,35).

What are the key properties of 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide has a molecular weight of 533.62 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 167266610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).