methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate

C28H27F2N3O5 — CID 157184310

About methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate

methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 157184310) has the molecular formula C28H27F2N3O5 and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate
• PubChem CID: 157184310
• Molecular Formula: C28H27F2N3O5
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.19
• IUPAC Name: methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1
• InChI: InChI=1S/C28H27F2N3O5/c1-36-18-8-7-16(23(12-18)37-2)13-33-14-22-25(27(33)34)21(11-15-9-17(10-15)28(35)38-3)31-26(32-22)24-19(29)5-4-6-20(24)30/h4-8,12,15,17H,9-11,13-14H2,1-3H3
• InChIKey: JCTAHIZLHFCTBF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 90.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?

The IUPAC name of methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate (CID 157184310) is methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate.

What is the SMILES notation for methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate is COC(=O)C1CC(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)C1.

What is the InChIKey of methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?

The InChIKey is JCTAHIZLHFCTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O5/c1-36-18-8-7-16(23(12-18)37-2)13-33-14-22-25(27(33)34)21(11-15-9-17(10-15)28(35)38-3)31-26(32-22)24-19(29)5-4-6-20(24)30/h4-8,12,15,17H,9-11,13-14H2,1-3H3.

What are the key properties of methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate?

methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 523.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 157184310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).