methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate

C37H43FN6O7 — CID 69067158

About methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate

methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate (PubChem CID 69067158) has the molecular formula C37H43FN6O7 and a molecular weight of 702.78 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
• PubChem CID: 69067158
• Molecular Formula: C37H43FN6O7
• Molecular Weight: 702.78 g/mol
• Exact Mass: 702.32
• IUPAC Name: methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
• SMILES: COC(=O)c1ccccc1OC(=O)N(Cc1cc(OC)ccc1OC)c1ccnc(Nc2ccc(OCCN3CCN(C(C)C)CC3)c(F)c2)n1
• InChI: InChI=1S/C37H43FN6O7/c1-25(2)43-18-16-42(17-19-43)20-21-50-33-12-10-27(23-30(33)38)40-36-39-15-14-34(41-36)44(24-26-22-28(47-3)11-13-31(26)48-4)37(46)51-32-9-7-6-8-29(32)35(45)49-5/h6-15,22-23,25H,16-21,24H2,1-5H3,(H,39,40,41)
• InChIKey: KDHKUDZUOZCLSF-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 127.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

The IUPAC name of methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate (CID 69067158) is methyl 2-[(2,5-dimethoxyphenyl)methyl-[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-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

The canonical SMILES for methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)N(Cc1cc(OC)ccc1OC)c1ccnc(Nc2ccc(OCCN3CCN(C(C)C)CC3)c(F)c2)n1.

What is the InChIKey of methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

The InChIKey is KDHKUDZUOZCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN6O7/c1-25(2)43-18-16-42(17-19-43)20-21-50-33-12-10-27(23-30(33)38)40-36-39-15-14-34(41-36)44(24-26-22-28(47-3)11-13-31(26)48-4)37(46)51-32-9-7-6-8-29(32)35(45)49-5/h6-15,22-23,25H,16-21,24H2,1-5H3,(H,39,40,41).

What are the key properties of methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate?

methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate has a molecular weight of 702.78 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate is sourced from PubChem (CID 69067158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).