[5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid

C27H36N8O5S2 — CID 170352834

About [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid

[5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid (PubChem CID 170352834) has the molecular formula C27H36N8O5S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 170352834
• Molecular Formula: C27H36N8O5S2
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.23
• IUPAC Name: [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
• SMILES: Cc1nc(NC(=O)O)sc1S(=O)(=O)N1CCN(CC(C)Nc2ncnc3c(C(=O)N4CCCC4(C)C)cccc23)CC1
• InChI: InChI=1S/C27H36N8O5S2/c1-17(15-33-11-13-34(14-12-33)42(39,40)24-18(2)31-25(41-24)32-26(37)38)30-22-19-7-5-8-20(21(19)28-16-29-22)23(36)35-10-6-9-27(35,3)4/h5,7-8,16-17H,6,9-15H2,1-4H3,(H,31,32)(H,37,38)(H,28,29,30)
• InChIKey: DDNRMAOAPGDGOG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 160.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

The IUPAC name of [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid (CID 170352834) is [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid.

What is the SMILES notation for [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

The canonical SMILES for [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid is Cc1nc(NC(=O)O)sc1S(=O)(=O)N1CCN(CC(C)Nc2ncnc3c(C(=O)N4CCCC4(C)C)cccc23)CC1.

What is the InChIKey of [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

The InChIKey is DDNRMAOAPGDGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O5S2/c1-17(15-33-11-13-34(14-12-33)42(39,40)24-18(2)31-25(41-24)32-26(37)38)30-22-19-7-5-8-20(21(19)28-16-29-22)23(36)35-10-6-9-27(35,3)4/h5,7-8,16-17H,6,9-15H2,1-4H3,(H,31,32)(H,37,38)(H,28,29,30).

What are the key properties of [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid?

[5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 616.77 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-[[8-(2,2-dimethylpyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 170352834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).