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

C29H31F3N8OS — CID 72703536

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

2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 72703536) has the molecular formula C29H31F3N8OS and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 72703536
• Molecular Formula: C29H31F3N8OS
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3ccccc3C)s2)n1
• InChI: InChI=1S/C29H31F3N8OS/c1-18-6-4-5-7-23(18)37-27(41)24-16-33-28(42-24)38-26-15-25(34-19(2)35-26)36-21-9-8-20(22(14-21)29(30,31)32)17-40-12-10-39(3)11-13-40/h4-9,14-16H,10-13,17H2,1-3H3,(H,37,41)(H2,33,34,35,36,38)
• InChIKey: LLYAHAGPOOZTJX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide (CID 72703536) is 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3ccccc3C)s2)n1.

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

The InChIKey is LLYAHAGPOOZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8OS/c1-18-6-4-5-7-23(18)37-27(41)24-16-33-28(42-24)38-26-15-25(34-19(2)35-26)36-21-9-8-20(22(14-21)29(30,31)32)17-40-12-10-39(3)11-13-40/h4-9,14-16H,10-13,17H2,1-3H3,(H,37,41)(H2,33,34,35,36,38).

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

2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 72703536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).