[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate

C34H45FN6O3 — CID 91614764

About [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate

[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate (PubChem CID 91614764) has the molecular formula C34H45FN6O3 and a molecular weight of 604.77 g/mol. Its IUPAC name is [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate
• PubChem CID: 91614764
• Molecular Formula: C34H45FN6O3
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.35
• IUPAC Name: [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate
• SMILES: Cc1cccc(-c2cc(OC(=O)NC3CCCCC3)nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c1C
• InChI: InChI=1S/C34H45FN6O3/c1-23(2)41-17-15-40(16-18-41)19-20-43-31-14-13-27(21-29(31)35)36-33-38-30(28-12-8-9-24(3)25(28)4)22-32(39-33)44-34(42)37-26-10-6-5-7-11-26/h8-9,12-14,21-23,26H,5-7,10-11,15-20H2,1-4H3,(H,37,42)(H,36,38,39)
• InChIKey: UDEGYAMPHSDODG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate?

The IUPAC name of [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate (CID 91614764) is [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate.

What is the SMILES notation for [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate?

The canonical SMILES for [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate is Cc1cccc(-c2cc(OC(=O)NC3CCCCC3)nc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c1C.

What is the InChIKey of [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate?

The InChIKey is UDEGYAMPHSDODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O3/c1-23(2)41-17-15-40(16-18-41)19-20-43-31-14-13-27(21-29(31)35)36-33-38-30(28-12-8-9-24(3)25(28)4)22-32(39-33)44-34(42)37-26-10-6-5-7-11-26/h8-9,12-14,21-23,26H,5-7,10-11,15-20H2,1-4H3,(H,37,42)(H,36,38,39).

What are the key properties of [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate?

[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate has a molecular weight of 604.77 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 91614764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).