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

C36H43FN6O5 — CID 69070356

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69070356) has the molecular formula C36H43FN6O5 and a molecular weight of 658.78 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69070356
• Molecular Formula: C36H43FN6O5
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.33
• IUPAC Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C36H43FN6O5/c1-24(2)42-18-16-41(17-19-42)20-21-47-31-13-10-27(22-29(31)37)39-35-38-15-14-33(40-35)43(30-12-11-28(45-5)23-32(30)46-6)36(44)48-34-25(3)8-7-9-26(34)4/h7-15,22-24H,16-21H2,1-6H3,(H,38,39,40)
• InChIKey: WFWBPIORJBHMEI-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 69070356) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(OC)c1.

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

The InChIKey is WFWBPIORJBHMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN6O5/c1-24(2)42-18-16-41(17-19-42)20-21-47-31-13-10-27(22-29(31)37)39-35-38-15-14-33(40-35)43(30-12-11-28(45-5)23-32(30)46-6)36(44)48-34-25(3)8-7-9-26(34)4/h7-15,22-24H,16-21H2,1-6H3,(H,38,39,40).

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 658.78 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69070356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).