2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide

C29H31N7O2 — CID 166541167

About 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide

2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide (PubChem CID 166541167) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide
• PubChem CID: 166541167
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C#N)c2C)c2cc(N(C)c3c[nH]c(=O)c(CC(=O)N(C)C)c3)ccc2n1
• InChI: InChI=1S/C29H31N7O2/c1-17-20(15-30)8-7-9-24(17)18(2)32-28-25-14-22(10-11-26(25)33-19(3)34-28)36(6)23-12-21(29(38)31-16-23)13-27(37)35(4)5/h7-12,14,16,18H,13H2,1-6H3,(H,31,38)(H,32,33,34)/t18-/m1/s1
• InChIKey: SIJDIDJOVQLTAK-GOSISDBHSA-N
• XLogP: 4.38
• TPSA: 118.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide (CID 166541167) is 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide is Cc1nc(N[C@H](C)c2cccc(C#N)c2C)c2cc(N(C)c3c[nH]c(=O)c(CC(=O)N(C)C)c3)ccc2n1.

What is the InChIKey of 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide?

The InChIKey is SIJDIDJOVQLTAK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-17-20(15-30)8-7-9-24(17)18(2)32-28-25-14-22(10-11-26(25)33-19(3)34-28)36(6)23-12-21(29(38)31-16-23)13-27(37)35(4)5/h7-12,14,16,18H,13H2,1-6H3,(H,31,38)(H,32,33,34)/t18-/m1/s1.

What are the key properties of 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide?

2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide has a molecular weight of 509.61 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 166541167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).