2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid

C31H34F3N5O4 — CID 175836522

About 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid

2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid (PubChem CID 175836522) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid
• PubChem CID: 175836522
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cc(N(C)c3ccc(O)c(CC(=O)N(C)C)c3)ccc2n1.O=CO
• InChI: InChI=1S/C30H32F3N5O2.CH2O2/c1-17(22-8-7-9-24(28(22)31)30(3,32)33)34-29-23-16-21(10-12-25(23)35-18(2)36-29)38(6)20-11-13-26(39)19(14-20)15-27(40)37(4)5;2-1-3/h7-14,16-17,39H,15H2,1-6H3,(H,34,35,36);1H,(H,2,3)/t17-;/m1./s1
• InChIKey: KBZXFNYKPVWRIZ-UNTBIKODSA-N
• XLogP: 6.17
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid?

The IUPAC name of 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid (CID 175836522) is 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid.

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

The canonical SMILES for 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid is Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cc(N(C)c3ccc(O)c(CC(=O)N(C)C)c3)ccc2n1.O=CO.

What is the InChIKey of 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid?

The InChIKey is KBZXFNYKPVWRIZ-UNTBIKODSA-N. The full InChI is InChI=1S/C30H32F3N5O2.CH2O2/c1-17(22-8-7-9-24(28(22)31)30(3,32)33)34-29-23-16-21(10-12-25(23)35-18(2)36-29)38(6)20-11-13-26(39)19(14-20)15-27(40)37(4)5;2-1-3/h7-14,16-17,39H,15H2,1-6H3,(H,34,35,36);1H,(H,2,3)/t17-;/m1./s1.

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

2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid has a molecular weight of 597.64 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-hydroxyphenyl]-N,N-dimethylacetamide;formic acid is sourced from PubChem (CID 175836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).