2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide

C24H23F2N5O3 — CID 118341369

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide (PubChem CID 118341369) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide
• PubChem CID: 118341369
• Molecular Formula: C24H23F2N5O3
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide
• SMILES: CC(C)(O)CNC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
• InChI: InChI=1S/C24H23F2N5O3/c1-24(2,34)12-28-18(32)10-13-6-8-14(9-7-13)29-22-20-17(11-27-23(20)33)30-21(31-22)19-15(25)4-3-5-16(19)26/h3-9,34H,10-12H2,1-2H3,(H,27,33)(H,28,32)(H,29,30,31)
• InChIKey: WMSKUTGZTCQTQL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide?

The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide (CID 118341369) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide?

The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide is CC(C)(O)CNC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.

What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide?

The InChIKey is WMSKUTGZTCQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-24(2,34)12-28-18(32)10-13-6-8-14(9-7-13)29-22-20-17(11-27-23(20)33)30-21(31-22)19-15(25)4-3-5-16(19)26/h3-9,34H,10-12H2,1-2H3,(H,27,33)(H,28,32)(H,29,30,31).

What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide?

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide has a molecular weight of 467.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-(2-hydroxy-2-methylpropyl)acetamide is sourced from PubChem (CID 118341369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).