[4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

C39H38F3N5O4S — CID 58236668

About [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

[4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58236668) has the molecular formula C39H38F3N5O4S and a molecular weight of 729.83 g/mol. Its IUPAC name is [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 58236668
• Molecular Formula: C39H38F3N5O4S
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.26
• IUPAC Name: [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)s1
• InChI: InChI=1S/C39H38F3N5O4S/c1-39(2,3)37(49)51-23-33-46-35(25-9-6-8-24(20-25)21-31(48)34-27(40)10-7-11-28(34)41)36(52-33)30-14-15-43-38(45-30)44-26-12-13-32(29(42)22-26)50-19-18-47-16-4-5-17-47/h6-15,20,22H,4-5,16-19,21,23H2,1-3H3,(H,43,44,45)
• InChIKey: RKQLVAAELFUPAT-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 58236668) is [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)s1.

What is the InChIKey of [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is RKQLVAAELFUPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N5O4S/c1-39(2,3)37(49)51-23-33-46-35(25-9-6-8-24(20-25)21-31(48)34-27(40)10-7-11-28(34)41)36(52-33)30-14-15-43-38(45-30)44-26-12-13-32(29(42)22-26)50-19-18-47-16-4-5-17-47/h6-15,20,22H,4-5,16-19,21,23H2,1-3H3,(H,43,44,45).

What are the key properties of [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?

[4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 729.83 g/mol, XLogP of 8.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58236668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).