N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C31H34F3N9O2S — CID 11541979

About N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11541979) has the molecular formula C31H34F3N9O2S and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 11541979
• Molecular Formula: C31H34F3N9O2S
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.25
• IUPAC Name: N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5cc(NC)nc(C)n5)s4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H34F3N9O2S/c1-5-42-8-10-43(11-9-42)23-13-20(12-21(14-23)31(32,33)34)28(44)39-22-7-6-18(2)24(15-22)40-29(45)25-17-36-30(46-25)41-27-16-26(35-4)37-19(3)38-27/h6-7,12-17H,5,8-11H2,1-4H3,(H,39,44)(H,40,45)(H2,35,36,37,38,41)
• InChIKey: MCRODBMBFSHQKZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 127.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 11541979) is N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(Nc5cc(NC)nc(C)n5)s4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is MCRODBMBFSHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2S/c1-5-42-8-10-43(11-9-42)23-13-20(12-21(14-23)31(32,33)34)28(44)39-22-7-6-18(2)24(15-22)40-29(45)25-17-36-30(46-25)41-27-16-26(35-4)37-19(3)38-27/h6-7,12-17H,5,8-11H2,1-4H3,(H,39,44)(H,40,45)(H2,35,36,37,38,41).

What are the key properties of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 6.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11541979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).