ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C25H31F3N8O6S2 — CID 175126796

About ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175126796) has the molecular formula C25H31F3N8O6S2 and a molecular weight of 660.70 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 175126796
• Molecular Formula: C25H31F3N8O6S2
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.18
• IUPAC Name: ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c(C)c(N3CCNCC3)n2)nc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N8O4S2.C2HF3O2/c1-4-35-21(32)18-15(3)27-23(36-18)30-22-28-19(14(2)20(29-22)31-11-9-25-10-12-31)26-13-16-5-7-17(8-6-16)37(24,33)34;3-2(4,5)1(6)7/h5-8,25H,4,9-13H2,1-3H3,(H2,24,33,34)(H2,26,27,28,29,30);(H,6,7)
• InChIKey: YZJKVLFDJMDCNN-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 201.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 175126796) is ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c(C)c(N3CCNCC3)n2)nc1C.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is YZJKVLFDJMDCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O4S2.C2HF3O2/c1-4-35-21(32)18-15(3)27-23(36-18)30-22-28-19(14(2)20(29-22)31-11-9-25-10-12-31)26-13-16-5-7-17(8-6-16)37(24,33)34;3-2(4,5)1(6)7/h5-8,25H,4,9-13H2,1-3H3,(H2,24,33,34)(H2,26,27,28,29,30);(H,6,7).

What are the key properties of ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?

ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 660.70 g/mol, XLogP of 2.77, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[5-methyl-4-piperazin-1-yl-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175126796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).