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

C37H41ClF4N6O3 — CID 91252158

About [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate (PubChem CID 91252158) has the molecular formula C37H41ClF4N6O3 and a molecular weight of 729.22 g/mol. Its IUPAC name is [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
• PubChem CID: 91252158
• Molecular Formula: C37H41ClF4N6O3
• Molecular Weight: 729.22 g/mol
• Exact Mass: 728.29
• IUPAC Name: [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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(C)C)CC4)c(F)c3)n2)c(C)c1C
• InChI: InChI=1S/C37H41ClF4N6O3/c1-22(2)48-15-13-47(14-16-48)17-18-50-33-12-9-27(20-30(33)39)43-35-44-31(28-10-7-23(3)24(4)25(28)5)21-34(45-35)51-36(49)46(6)32-19-26(37(40,41)42)8-11-29(32)38/h7-12,19-22H,13-18H2,1-6H3,(H,43,44,45)
• InChIKey: UDNFFTVNPGXVHA-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.22
LogP ≤ 5	8.66
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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)ethoxy]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate (CID 91252158) is [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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(C)C)CC4)c(F)c3)n2)c(C)c1C.

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

The InChIKey is UDNFFTVNPGXVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF4N6O3/c1-22(2)48-15-13-47(14-16-48)17-18-50-33-12-9-27(20-30(33)39)43-35-44-31(28-10-7-23(3)24(4)25(28)5)21-34(45-35)51-36(49)46(6)32-19-26(37(40,41)42)8-11-29(32)38/h7-12,19-22H,13-18H2,1-6H3,(H,43,44,45).

What are the key properties of [2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 729.22 g/mol, XLogP of 8.66, 10 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-propan-2-ylpiperazin-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 91252158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).