2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide

C36H41F3N6O6 — CID 11422665

IUPAC2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccccc3OC(F)(F)F)n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H41F3N6O6/c1-23-10-8-11-24(2)31(23)42-33(46)26-22-40-35(43-34(26)50-27-12-6-7-13-28(27)51-36(37,38)39)41-25-20-29(47-4)32(30(21-25)48-5)49-19-9-14-45-17-15-44(3)16-18-45/h6-8,10-13,20-22H,9,14-19H2,1-5H3,(H,42,46)(H,40,41,43)
InChIKeyUHLIHHBQADWYGE-UHFFFAOYSA-N
MW710.75 g/mol
LogP6.81
Rot. Bonds14

About 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide

2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide (PubChem CID 11422665) has the molecular formula C36H41F3N6O6 and a molecular weight of 710.75 g/mol. Its IUPAC name is 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide
PubChem CID11422665
Molecular FormulaC36H41F3N6O6
Molecular Weight710.75 g/mol
Exact Mass710.30
IUPAC Name2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccccc3OC(F)(F)F)n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H41F3N6O6/c1-23-10-8-11-24(2)31(23)42-33(46)26-22-40-35(43-34(26)50-27-12-6-7-13-28(27)51-36(37,38)39)41-25-20-29(47-4)32(30(21-25)48-5)49-19-9-14-45-17-15-44(3)16-18-45/h6-8,10-13,20-22H,9,14-19H2,1-5H3,(H,42,46)(H,40,41,43)
InChIKeyUHLIHHBQADWYGE-UHFFFAOYSA-N
XLogP6.81
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide (CID 11422665) is 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3C)c(Oc3ccccc3OC(F)(F)F)n2)cc(OC)c1OCCCN1CCN(C)CC1.
What is the InChIKey of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide?
The InChIKey is UHLIHHBQADWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O6/c1-23-10-8-11-24(2)31(23)42-33(46)26-22-40-35(43-34(26)50-27-12-6-7-13-28(27)51-36(37,38)39)41-25-20-29(47-4)32(30(21-25)48-5)49-19-9-14-45-17-15-44(3)16-18-45/h6-8,10-13,20-22H,9,14-19H2,1-5H3,(H,42,46)(H,40,41,43).
What are the key properties of 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide?
2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 710.75 g/mol, XLogP of 6.81, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethoxy)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 11422665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).