2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C28H28F3N7O3S — CID 175673033

About 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 175673033) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 175673033
• Molecular Formula: C28H28F3N7O3S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.19
• IUPAC Name: 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(Nc2ncc(-c3nc(C)c(C(=O)Nc4ccc(N5CCNCC5)cc4OC)s3)c(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C28H28F3N7O3S/c1-16-23(25(39)36-21-9-6-18(14-22(21)41-3)38-12-10-32-11-13-38)42-26(34-16)20-15-33-27(37-24(20)28(29,30)31)35-17-4-7-19(40-2)8-5-17/h4-9,14-15,32H,10-13H2,1-3H3,(H,36,39)(H,33,35,37)
• InChIKey: MTKCXFSQOSGNJS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 175673033) is 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(Nc2ncc(-c3nc(C)c(C(=O)Nc4ccc(N5CCNCC5)cc4OC)s3)c(C(F)(F)F)n2)cc1.

What is the InChIKey of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is MTKCXFSQOSGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c1-16-23(25(39)36-21-9-6-18(14-22(21)41-3)38-12-10-32-11-13-38)42-26(34-16)20-15-33-27(37-24(20)28(29,30)31)35-17-4-7-19(40-2)8-5-17/h4-9,14-15,32H,10-13H2,1-3H3,(H,36,39)(H,33,35,37).

What are the key properties of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?

2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175673033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).