N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C26H32N6O2 — CID 135799546

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135799546) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135799546
• Molecular Formula: C26H32N6O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C26H32N6O2/c1-4-31(15-23-28-22-13-9-8-12-20(22)26(34)29-23)16-24(33)30-25-21(14-27)17(2)18(3)32(25)19-10-6-5-7-11-19/h8-9,12-13,19H,4-7,10-11,15-16H2,1-3H3,(H,30,33)(H,28,29,34)
• InChIKey: FFGCWUCNRYHNFT-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135799546) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is FFGCWUCNRYHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-4-31(15-23-28-22-13-9-8-12-20(22)26(34)29-23)16-24(33)30-25-21(14-27)17(2)18(3)32(25)19-10-6-5-7-11-19/h8-9,12-13,19H,4-7,10-11,15-16H2,1-3H3,(H,30,33)(H,28,29,34).

What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 460.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135799546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).