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

C31H28F2N4O5 — CID 118348316

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

methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate (PubChem CID 118348316) has the molecular formula C31H28F2N4O5 and a molecular weight of 574.58 g/mol. Its IUPAC name is methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
• PubChem CID: 118348316
• Molecular Formula: C31H28F2N4O5
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.20
• IUPAC Name: methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
• SMILES: COC(=O)C(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
• InChI: InChI=1S/C31H28F2N4O5/c1-17(31(39)42-4)18-8-11-20(12-9-18)34-29-27-24(35-28(36-29)26-22(32)6-5-7-23(26)33)16-37(30(27)38)15-19-10-13-21(40-2)14-25(19)41-3/h5-14,17H,15-16H2,1-4H3,(H,34,35,36)
• InChIKey: VRGGPGQYBHZYHZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate (CID 118348316) is methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate.

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

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

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

The InChIKey is VRGGPGQYBHZYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5/c1-17(31(39)42-4)18-8-11-20(12-9-18)34-29-27-24(35-28(36-29)26-22(32)6-5-7-23(26)33)16-37(30(27)38)15-19-10-13-21(40-2)14-25(19)41-3/h5-14,17H,15-16H2,1-4H3,(H,34,35,36).

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

methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate has a molecular weight of 574.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate is sourced from PubChem (CID 118348316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).