2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C57H52F4N6O6 — CID 158862338

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 158862338) has the molecular formula C57H52F4N6O6 and a molecular weight of 993.07 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 158862338
• Molecular Formula: C57H52F4N6O6
• Molecular Weight: 993.07 g/mol
• Exact Mass: 992.39
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CC(=O)C(C)(C)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(C)(C)C(C)=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C33H31F2N3O4.C24H21F2N3O2/c1-19(39)33(2,3)22-12-9-20(10-13-22)15-26-30-27(37-31(36-26)29-24(34)7-6-8-25(29)35)18-38(32(30)40)17-21-11-14-23(41-4)16-28(21)42-5;1-13(30)24(2,3)15-9-7-14(8-10-15)11-18-21-19(12-27-23(21)31)29-22(28-18)20-16(25)5-4-6-17(20)26/h6-14,16H,15,17-18H2,1-5H3;4-10H,11-12H2,1-3H3,(H,27,31)
• InChIKey: JAUNUXRONYWODC-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 153.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.07
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 158862338) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CC(=O)C(C)(C)c1ccc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(C)(C)C(C)=O)cc4)c3C2=O)c(OC)c1.

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

The InChIKey is JAUNUXRONYWODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O4.C24H21F2N3O2/c1-19(39)33(2,3)22-12-9-20(10-13-22)15-26-30-27(37-31(36-26)29-24(34)7-6-8-25(29)35)18-38(32(30)40)17-21-11-14-23(41-4)16-28(21)42-5;1-13(30)24(2,3)15-9-7-14(8-10-15)11-18-21-19(12-27-23(21)31)29-22(28-18)20-16(25)5-4-6-17(20)26/h6-14,16H,15,17-18H2,1-5H3;4-10H,11-12H2,1-3H3,(H,27,31).

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

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 993.07 g/mol, XLogP of 10.18, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(2-methyl-3-oxobutan-2-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 158862338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).