ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate

C33H32F2N4O5 — CID 118348161

About ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate

ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate (PubChem CID 118348161) has the molecular formula C33H32F2N4O5 and a molecular weight of 602.64 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
• PubChem CID: 118348161
• Molecular Formula: C33H32F2N4O5
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.23
• IUPAC Name: ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
• InChI: InChI=1S/C33H32F2N4O5/c1-6-44-32(41)33(2,3)20-11-13-21(14-12-20)36-30-28-25(37-29(38-30)27-23(34)8-7-9-24(27)35)18-39(31(28)40)17-19-10-15-22(42-4)16-26(19)43-5/h7-16H,6,17-18H2,1-5H3,(H,36,37,38)
• InChIKey: AEMOHBOWWXYQOS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate (CID 118348161) is ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.

What is the InChIKey of ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?

The InChIKey is AEMOHBOWWXYQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O5/c1-6-44-32(41)33(2,3)20-11-13-21(14-12-20)36-30-28-25(37-29(38-30)27-23(34)8-7-9-24(27)35)18-39(31(28)40)17-19-10-15-22(42-4)16-26(19)43-5/h7-16H,6,17-18H2,1-5H3,(H,36,37,38).

What are the key properties of ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate?

ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate has a molecular weight of 602.64 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118348161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).