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

C31H26F2N6O5 — CID 118348159

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

(5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 118348159) has the molecular formula C31H26F2N6O5 and a molecular weight of 600.58 g/mol. Its IUPAC name is (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 118348159
• Molecular Formula: C31H26F2N6O5
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.19
• IUPAC Name: (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([C@@]5(C)NC(=O)NC5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H26F2N6O5/c1-31(29(41)37-30(42)38-31)17-8-10-18(11-9-17)34-27-25-22(35-26(36-27)24-20(32)5-4-6-21(24)33)15-39(28(25)40)14-16-7-12-19(43-2)13-23(16)44-3/h4-13H,14-15H2,1-3H3,(H,34,35,36)(H2,37,38,41,42)/t31-/m1/s1
• InChIKey: MCCSLMJONTVDJF-WJOKGBTCSA-N
• XLogP: 4.39
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione (CID 118348159) is (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione.

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

The canonical SMILES for (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc([C@@]5(C)NC(=O)NC5=O)cc4)c3C2=O)c(OC)c1.

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

The InChIKey is MCCSLMJONTVDJF-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H26F2N6O5/c1-31(29(41)37-30(42)38-31)17-8-10-18(11-9-17)34-27-25-22(35-26(36-27)24-20(32)5-4-6-21(24)33)15-39(28(25)40)14-16-7-12-19(43-2)13-23(16)44-3/h4-13H,14-15H2,1-3H3,(H,34,35,36)(H2,37,38,41,42)/t31-/m1/s1.

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

(5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 600.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 118348159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).