1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone

C24H27N7OS — CID 112840899

About 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 112840899) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone
• PubChem CID: 112840899
• Molecular Formula: C24H27N7OS
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.20
• IUPAC Name: 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone
• SMILES: Cc1ccc(C)n1-c1nc(CC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cs1
• InChI: InChI=1S/C24H27N7OS/c1-16-7-8-17(2)31(16)24-26-18(15-33-24)13-22(32)30-11-9-29(10-12-30)14-21-27-20-6-4-3-5-19(20)23(25)28-21/h3-8,15H,9-14H2,1-2H3,(H2,25,27,28)
• InChIKey: YHPVFQJVYWCPHB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone (CID 112840899) is 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone is Cc1ccc(C)n1-c1nc(CC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cs1.

What is the InChIKey of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone?

The InChIKey is YHPVFQJVYWCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-16-7-8-17(2)31(16)24-26-18(15-33-24)13-22(32)30-11-9-29(10-12-30)14-21-27-20-6-4-3-5-19(20)23(25)28-21/h3-8,15H,9-14H2,1-2H3,(H2,25,27,28).

What are the key properties of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone?

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 461.60 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 112840899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).