diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium

C29H38F4N7O2S+ — CID 162566990

About diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium

diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium (PubChem CID 162566990) has the molecular formula C29H38F4N7O2S+ and a molecular weight of 624.73 g/mol. Its IUPAC name is diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium.

Molecular Properties

• Compound Name: diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium
• PubChem CID: 162566990
• Molecular Formula: C29H38F4N7O2S+
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.27
• IUPAC Name: diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium
• SMILES: CC[N+](C)(CC)Cc1sc(Nc2cc(N3CCN(CCC(=O)OC)CC3)nc(C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H38F4N7O2S/c1-6-40(4,7-2)18-23-27(20-14-21(29(31,32)33)16-22(30)15-20)37-28(43-23)36-24-17-25(35-19(3)34-24)39-12-10-38(11-13-39)9-8-26(41)42-5/h14-17H,6-13,18H2,1-5H3,(H,34,35,36,37)/q+1
• InChIKey: FMUBCBNDJDNVCA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium?

The IUPAC name of diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium (CID 162566990) is diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium.

What is the SMILES notation for diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium?

The canonical SMILES for diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium is CC[N+](C)(CC)Cc1sc(Nc2cc(N3CCN(CCC(=O)OC)CC3)nc(C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium?

The InChIKey is FMUBCBNDJDNVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N7O2S/c1-6-40(4,7-2)18-23-27(20-14-21(29(31,32)33)16-22(30)15-20)37-28(43-23)36-24-17-25(35-19(3)34-24)39-12-10-38(11-13-39)9-8-26(41)42-5/h14-17H,6-13,18H2,1-5H3,(H,34,35,36,37)/q+1.

What are the key properties of diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium?

diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium has a molecular weight of 624.73 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium is sourced from PubChem (CID 162566990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).