2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide

C51H46F4N12O6 — CID 157108915

About 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide

2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide (PubChem CID 157108915) has the molecular formula C51H46F4N12O6 and a molecular weight of 999.00 g/mol. Its IUPAC name is 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
• PubChem CID: 157108915
• Molecular Formula: C51H46F4N12O6
• Molecular Weight: 999.00 g/mol
• Exact Mass: 998.36
• IUPAC Name: 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
• SMILES: CCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cn1.CCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
• InChI: InChI=1S/C30H28F2N6O4.C21H18F2N6O2/c1-4-33-26(39)12-25-34-13-17(14-35-25)10-22-28-23(37-29(36-22)27-20(31)6-5-7-21(27)32)16-38(30(28)40)15-18-8-9-19(41-2)11-24(18)42-3;1-2-24-17(30)7-16-25-8-11(9-26-16)6-14-19-15(10-27-21(19)31)29-20(28-14)18-12(22)4-3-5-13(18)23/h5-9,11,13-14H,4,10,12,15-16H2,1-3H3,(H,33,39);3-5,8-9H,2,6-7,10H2,1H3,(H,24,30)(H,27,31)
• InChIKey: AGPSZEAJKSGLCL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 229.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.00
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide (CID 157108915) is 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide.

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

The canonical SMILES for 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide is CCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cn1.CCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.

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

The InChIKey is AGPSZEAJKSGLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4.C21H18F2N6O2/c1-4-33-26(39)12-25-34-13-17(14-35-25)10-22-28-23(37-29(36-22)27-20(31)6-5-7-21(27)32)16-38(30(28)40)15-18-8-9-19(41-2)11-24(18)42-3;1-2-24-17(30)7-16-25-8-11(9-26-16)6-14-19-15(10-27-21(19)31)29-20(28-14)18-12(22)4-3-5-13(18)23/h5-9,11,13-14H,4,10,12,15-16H2,1-3H3,(H,33,39);3-5,8-9H,2,6-7,10H2,1H3,(H,24,30)(H,27,31).

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

2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide has a molecular weight of 999.00 g/mol, XLogP of 5.38, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 157108915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).