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

C20H19F4N7OS — CID 175672992

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

2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 175672992) has the molecular formula C20H19F4N7OS and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 175672992
• Molecular Formula: C20H19F4N7OS
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.13
• IUPAC Name: 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-c2cnc(N)nc2C(F)(F)F)sc1C(=O)Nc1ccc(N2CCNCC2)c(F)c1
• InChI: InChI=1S/C20H19F4N7OS/c1-10-15(33-18(28-10)12-9-27-19(25)30-16(12)20(22,23)24)17(32)29-11-2-3-14(13(21)8-11)31-6-4-26-5-7-31/h2-3,8-9,26H,4-7H2,1H3,(H,29,32)(H2,25,27,30)
• InChIKey: WFTFMSLEKHRMNK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 175672992) is 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cnc(N)nc2C(F)(F)F)sc1C(=O)Nc1ccc(N2CCNCC2)c(F)c1.

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

The InChIKey is WFTFMSLEKHRMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N7OS/c1-10-15(33-18(28-10)12-9-27-19(25)30-16(12)20(22,23)24)17(32)29-11-2-3-14(13(21)8-11)31-6-4-26-5-7-31/h2-3,8-9,26H,4-7H2,1H3,(H,29,32)(H2,25,27,30).

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

2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 481.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175672992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).