2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide

C29H32F2N6O3 — CID 166541137

About 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide

2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide (PubChem CID 166541137) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
• PubChem CID: 166541137
• Molecular Formula: C29H32F2N6O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc(N(C)c3ccn(CC(=O)N(C)C)c(=O)c3)ccc2n1
• InChI: InChI=1S/C29H32F2N6O3/c1-18(20-7-6-8-21(13-20)29(30,31)17-38)32-28-24-14-22(9-10-25(24)33-19(2)34-28)36(5)23-11-12-37(26(39)15-23)16-27(40)35(3)4/h6-15,18,38H,16-17H2,1-5H3,(H,32,33,34)/t18-/m1/s1
• InChIKey: VPIFBJSAQCBFCJ-GOSISDBHSA-N
• XLogP: 4.21
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide (CID 166541137) is 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2)c2cc(N(C)c3ccn(CC(=O)N(C)C)c(=O)c3)ccc2n1.

What is the InChIKey of 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide?

The InChIKey is VPIFBJSAQCBFCJ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-18(20-7-6-8-21(13-20)29(30,31)17-38)32-28-24-14-22(9-10-25(24)33-19(2)34-28)36(5)23-11-12-37(26(39)15-23)16-27(40)35(3)4/h6-15,18,38H,16-17H2,1-5H3,(H,32,33,34)/t18-/m1/s1.

What are the key properties of 2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide?

2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide has a molecular weight of 550.61 g/mol, XLogP of 4.21, 9 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-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide is sourced from PubChem (CID 166541137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).