2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C36H36F2N4O5 — CID 157227233

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 157227233) has the molecular formula C36H36F2N4O5 and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 157227233
• Molecular Formula: C36H36F2N4O5
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.27
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C36H36F2N4O5/c1-36(2,45)20-41-15-14-25(34(41)43)22-10-8-21(9-11-22)16-28-32-29(40-33(39-28)31-26(37)6-5-7-27(31)38)19-42(35(32)44)18-23-12-13-24(46-3)17-30(23)47-4/h5-13,17,25,45H,14-16,18-20H2,1-4H3
• InChIKey: UUXHSRCAJDPEDK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 157227233) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCN(CC(C)(C)O)C5=O)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is UUXHSRCAJDPEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O5/c1-36(2,45)20-41-15-14-25(34(41)43)22-10-8-21(9-11-22)16-28-32-29(40-33(39-28)31-26(37)6-5-7-27(31)38)19-42(35(32)44)18-23-12-13-24(46-3)17-30(23)47-4/h5-13,17,25,45H,14-16,18-20H2,1-4H3.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 642.70 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 157227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).