N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide

C31H36FN7O3S3 — CID 58377231

About N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide

N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide (PubChem CID 58377231) has the molecular formula C31H36FN7O3S3 and a molecular weight of 669.87 g/mol. Its IUPAC name is N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide
• PubChem CID: 58377231
• Molecular Formula: C31H36FN7O3S3
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.20
• IUPAC Name: N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide
• SMILES: COc1cc(C)cc(-c2nc(CNC(C)=S)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C31H36FN7O3S3/c1-20-15-22(17-24(16-20)42-3)29-30(44-28(37-29)19-34-21(2)43)26-7-8-33-31(36-26)35-23-5-6-27(25(32)18-23)39-11-9-38(10-12-39)13-14-45(4,40)41/h5-8,15-18H,9-14,19H2,1-4H3,(H,34,43)(H,33,35,36)
• InChIKey: FKAGZOSGWZYJPH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide?

The IUPAC name of N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide (CID 58377231) is N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide is COc1cc(C)cc(-c2nc(CNC(C)=S)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1.

What is the InChIKey of N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide?

The InChIKey is FKAGZOSGWZYJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3S3/c1-20-15-22(17-24(16-20)42-3)29-30(44-28(37-29)19-34-21(2)43)26-7-8-33-31(36-26)35-23-5-6-27(25(32)18-23)39-11-9-38(10-12-39)13-14-45(4,40)41/h5-8,15-18H,9-14,19H2,1-4H3,(H,34,43)(H,33,35,36).

What are the key properties of N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide?

N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide has a molecular weight of 669.87 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]methyl]ethanethioamide is sourced from PubChem (CID 58377231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).