2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone

C27H27F2N5O3 — CID 137071465

About 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone

2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 137071465) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 137071465
• Molecular Formula: C27H27F2N5O3
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
• SMILES: CC(C)(O)C1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)C1
• InChI: InChI=1S/C27H27F2N5O3/c1-27(2,37)16-10-11-34(14-16)21(35)12-15-6-8-17(9-7-15)31-25-23-20(13-30-26(23)36)32-24(33-25)22-18(28)4-3-5-19(22)29/h3-9,13,16,30,36-37H,10-12,14H2,1-2H3,(H,31,32,33)
• InChIKey: WUXDQEXJGYPFJC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.51
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-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone (CID 137071465) is 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone is CC(C)(O)C1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c[nH]c(O)c34)cc2)C1.

What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is WUXDQEXJGYPFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-27(2,37)16-10-11-34(14-16)21(35)12-15-6-8-17(9-7-15)31-25-23-20(13-30-26(23)36)32-24(33-25)22-18(28)4-3-5-19(22)29/h3-9,13,16,30,36-37H,10-12,14H2,1-2H3,(H,31,32,33).

What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?

2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 507.54 g/mol, XLogP of 4.51, 6 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-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 137071465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).