2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide

C30H32F3N5O2 — CID 166541231

About 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide

2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide (PubChem CID 166541231) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
• PubChem CID: 166541231
• Molecular Formula: C30H32F3N5O2
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide
• SMILES: COc1ccc(N(C)c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)cc1CC(=O)N(C)C
• InChI: InChI=1S/C30H32F3N5O2/c1-17(22-8-7-9-23(28(22)31)29(32)33)34-30-24-16-21(10-12-25(24)35-18(2)36-30)38(5)20-11-13-26(40-6)19(14-20)15-27(39)37(3)4/h7-14,16-17,29H,15H2,1-6H3,(H,34,35,36)/t17-/m1/s1
• InChIKey: PMOLEAOFVQBYMA-QGZVFWFLSA-N
• XLogP: 6.60
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	6.60
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-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide (CID 166541231) is 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide is COc1ccc(N(C)c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)cc1CC(=O)N(C)C.

What is the InChIKey of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

The InChIKey is PMOLEAOFVQBYMA-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-17(22-8-7-9-23(28(22)31)29(32)33)34-30-24-16-21(10-12-25(24)35-18(2)36-30)38(5)20-11-13-26(40-6)19(14-20)15-27(39)37(3)4/h7-14,16-17,29H,15H2,1-6H3,(H,34,35,36)/t17-/m1/s1.

What are the key properties of 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide?

2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide has a molecular weight of 551.61 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxyphenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 166541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).