[3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C39H44F6N6O5 — CID 91468821

About [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

[3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91468821) has the molecular formula C39H44F6N6O5 and a molecular weight of 790.81 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91468821
• Molecular Formula: C39H44F6N6O5
• Molecular Weight: 790.81 g/mol
• Exact Mass: 790.33
• IUPAC Name: [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1cc(Nc2nccc(NC(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3-c3ccc(C)c(C)c3C)n2)cc(OCCCN2CCN(C)CC2)c1OC
• InChI: InChI=1S/C39H44F6N6O5/c1-23-8-9-29(25(3)24(23)2)34-26(18-27(38(40,41)42)19-30(34)39(43,44)45)22-56-37(52)49-33-10-11-46-36(48-33)47-28-20-31(53-5)35(54-6)32(21-28)55-17-7-12-51-15-13-50(4)14-16-51/h8-11,18-21H,7,12-17,22H2,1-6H3,(H2,46,47,48,49,52)
• InChIKey: OIENQWKGPMEPBO-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.81
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 91468821) is [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(Nc2nccc(NC(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3-c3ccc(C)c(C)c3C)n2)cc(OCCCN2CCN(C)CC2)c1OC.

What is the InChIKey of [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is OIENQWKGPMEPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F6N6O5/c1-23-8-9-29(25(3)24(23)2)34-26(18-27(38(40,41)42)19-30(34)39(43,44)45)22-56-37(52)49-33-10-11-46-36(48-33)47-28-20-31(53-5)35(54-6)32(21-28)55-17-7-12-51-15-13-50(4)14-16-51/h8-11,18-21H,7,12-17,22H2,1-6H3,(H2,46,47,48,49,52).

What are the key properties of [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

[3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 790.81 g/mol, XLogP of 8.63, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)-2-(2,3,4-trimethylphenyl)phenyl]methyl N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91468821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).