[5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid

C28H35F3N10O4S2 — CID 174187506

About [5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid

[5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid (PubChem CID 174187506) has the molecular formula C28H35F3N10O4S2 and a molecular weight of 696.78 g/mol. Its IUPAC name is [5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 174187506
• Molecular Formula: C28H35F3N10O4S2
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.22
• IUPAC Name: [5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]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(-c4cn(CCN(C)C)nc4C(F)(F)F)cccc23)CC1
• InChI: InChI=1S/C28H35F3N10O4S2/c1-17(14-39-9-12-41(13-10-39)47(44,45)25-18(2)35-26(46-25)36-27(42)43)34-24-20-7-5-6-19(22(20)32-16-33-24)21-15-40(11-8-38(3)4)37-23(21)28(29,30)31/h5-7,15-17H,8-14H2,1-4H3,(H,35,36)(H,42,43)(H,32,33,34)
• InChIKey: RORCYRSUCWIYFG-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 161.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid (CID 174187506) is [5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]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(-c4cn(CCN(C)C)nc4C(F)(F)F)cccc23)CC1.

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

The InChIKey is RORCYRSUCWIYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N10O4S2/c1-17(14-39-9-12-41(13-10-39)47(44,45)25-18(2)35-26(46-25)36-27(42)43)34-24-20-7-5-6-19(22(20)32-16-33-24)21-15-40(11-8-38(3)4)37-23(21)28(29,30)31/h5-7,15-17H,8-14H2,1-4H3,(H,35,36)(H,42,43)(H,32,33,34).

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

[5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 696.78 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-[[8-[1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 174187506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).