[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate

C35H37ClF4N6O3 — CID 90946143

About [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate

[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate (PubChem CID 90946143) has the molecular formula C35H37ClF4N6O3 and a molecular weight of 701.17 g/mol. Its IUPAC name is [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
• PubChem CID: 90946143
• Molecular Formula: C35H37ClF4N6O3
• Molecular Weight: 701.17 g/mol
• Exact Mass: 700.26
• IUPAC Name: [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
• SMILES: Cc1ccc(-c2cc(OC(=O)N(C)c3cc(C(F)(F)F)ccc3Cl)nc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c(C)c1C
• InChI: InChI=1S/C35H37ClF4N6O3/c1-21-6-9-26(23(3)22(21)2)29-20-32(49-34(47)45(5)30-18-24(35(38,39)40)7-10-27(30)36)43-33(42-29)41-25-8-11-31(28(37)19-25)48-17-16-46-14-12-44(4)13-15-46/h6-11,18-20H,12-17H2,1-5H3,(H,41,42,43)
• InChIKey: PKSGESLKRDNMJP-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.17
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate?

The IUPAC name of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate (CID 90946143) is [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate.

What is the SMILES notation for [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate?

The canonical SMILES for [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate is Cc1ccc(-c2cc(OC(=O)N(C)c3cc(C(F)(F)F)ccc3Cl)nc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c(C)c1C.

What is the InChIKey of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate?

The InChIKey is PKSGESLKRDNMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClF4N6O3/c1-21-6-9-26(23(3)22(21)2)29-20-32(49-34(47)45(5)30-18-24(35(38,39)40)7-10-27(30)36)43-33(42-29)41-25-8-11-31(28(37)19-25)48-17-16-46-14-12-44(4)13-15-46/h6-11,18-20H,12-17H2,1-5H3,(H,41,42,43).

What are the key properties of [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate?

[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate has a molecular weight of 701.17 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 90946143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).