methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate

C36H41FN6O7 — CID 69068513

About methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate

methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate (PubChem CID 69068513) has the molecular formula C36H41FN6O7 and a molecular weight of 688.76 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
• PubChem CID: 69068513
• Molecular Formula: C36H41FN6O7
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.30
• IUPAC Name: methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
• SMILES: COC(=O)c1ccccc1OC(=O)N(c1ccnc(Nc2ccc(OCCN3CCN(C(C)C)CC3)c(F)c2)n1)c1ccc(OC)cc1OC
• InChI: InChI=1S/C36H41FN6O7/c1-24(2)42-18-16-41(17-19-42)20-21-49-31-13-10-25(22-28(31)37)39-35-38-15-14-33(40-35)43(29-12-11-26(46-3)23-32(29)47-4)36(45)50-30-9-7-6-8-27(30)34(44)48-5/h6-15,22-24H,16-21H2,1-5H3,(H,38,39,40)
• InChIKey: SNORNASRCBSIFP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 127.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

The IUPAC name of methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate (CID 69068513) is methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate.

What is the SMILES notation for methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

The canonical SMILES for methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)N(c1ccnc(Nc2ccc(OCCN3CCN(C(C)C)CC3)c(F)c2)n1)c1ccc(OC)cc1OC.

What is the InChIKey of methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

The InChIKey is SNORNASRCBSIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O7/c1-24(2)42-18-16-41(17-19-42)20-21-49-31-13-10-25(22-28(31)37)39-35-38-15-14-33(40-35)43(29-12-11-26(46-3)23-32(29)47-4)36(45)50-30-9-7-6-8-27(30)34(44)48-5/h6-15,22-24H,16-21H2,1-5H3,(H,38,39,40).

What are the key properties of methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate has a molecular weight of 688.76 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,4-dimethoxyphenyl)-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate is sourced from PubChem (CID 69068513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).