methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate

C27H26F2N4O5 — CID 137159424

About methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate

methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate (PubChem CID 137159424) has the molecular formula C27H26F2N4O5 and a molecular weight of 524.52 g/mol. Its IUPAC name is methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
• PubChem CID: 137159424
• Molecular Formula: C27H26F2N4O5
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.19
• IUPAC Name: methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)C1
• InChI: InChI=1S/C27H26F2N4O5/c1-36-17-8-7-14(21(11-17)37-2)12-33-13-20-23(26(33)34)25(30-16-9-15(10-16)27(35)38-3)32-24(31-20)22-18(28)5-4-6-19(22)29/h4-8,11,13,15-16,34H,9-10,12H2,1-3H3,(H,30,31,32)
• InChIKey: OBZYNNWBPAEPSS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate (CID 137159424) is methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate.

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

The canonical SMILES for methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate is COC(=O)C1CC(Nc2nc(-c3c(F)cccc3F)nc3cn(Cc4ccc(OC)cc4OC)c(O)c23)C1.

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

The InChIKey is OBZYNNWBPAEPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O5/c1-36-17-8-7-14(21(11-17)37-2)12-33-13-20-23(26(33)34)25(30-16-9-15(10-16)27(35)38-3)32-24(31-20)22-18(28)5-4-6-19(22)29/h4-8,11,13,15-16,34H,9-10,12H2,1-3H3,(H,30,31,32).

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

methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 137159424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).