2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid

C29H31F3N6O4 — CID 175836557

About 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid

2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid (PubChem CID 175836557) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid
• PubChem CID: 175836557
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N(C)c3ccn(CC(=O)N(C)C)c(=O)c3)ccc2n1.O=CO
• InChI: InChI=1S/C28H29F3N6O2.CH2O2/c1-16(20-7-6-8-21(26(20)29)27(30)31)32-28-22-13-18(9-10-23(22)33-17(2)34-28)36(5)19-11-12-37(24(38)14-19)15-25(39)35(3)4;2-1-3/h6-14,16,27H,15H2,1-5H3,(H,32,33,34);1H,(H,2,3)/t16-;/m1./s1
• InChIKey: ZNHOBXHWLGGFHQ-PKLMIRHRSA-N
• XLogP: 4.91
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid?

The IUPAC name of 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid (CID 175836557) is 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid.

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

The canonical SMILES for 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N(C)c3ccn(CC(=O)N(C)C)c(=O)c3)ccc2n1.O=CO.

What is the InChIKey of 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid?

The InChIKey is ZNHOBXHWLGGFHQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C28H29F3N6O2.CH2O2/c1-16(20-7-6-8-21(26(20)29)27(30)31)32-28-22-13-18(9-10-23(22)33-17(2)34-28)36(5)19-11-12-37(24(38)14-19)15-25(39)35(3)4;2-1-3/h6-14,16,27H,15H2,1-5H3,(H,32,33,34);1H,(H,2,3)/t16-;/m1./s1.

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

2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid has a molecular weight of 584.60 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide;formic acid is sourced from PubChem (CID 175836557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).