2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C₂₃H₂₁F₂N₅O₃ — CID 118341363

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 118341363) has the molecular formula C₂₃H₂₁F₂N₅O₃ and a molecular weight of 453.45 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-[(2S)-1-hydroxypropan-2-yl]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-[(2S)-1-hydroxypropan-2-yl]acetamide
• PubChem CID: 118341363
• Molecular Formula: C₂₃H₂₁F₂N₅O₃
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• SMILES: C[C@@H](CO)NC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
• InChI: InChI=1S/C23H21F2N5O3/c1-12(11-31)27-18(32)9-13-5-7-14(8-6-13)28-22-20-17(10-26-23(20)33)29-21(30-22)19-15(24)3-2-4-16(19)25/h2-8,12,31H,9-11H2,1H3,(H,26,33)(H,27,32)(H,28,29,30)/t12-/m0/s1
• InChIKey: PGPUOPXSQOQCPS-LBPRGKRZSA-N
• XLogP: 2.45
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	2.45
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-[(2S)-1-hydroxypropan-2-yl]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-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 118341363) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]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-[(2S)-1-hydroxypropan-2-yl]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-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=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-[(2S)-1-hydroxypropan-2-yl]acetamide?

The InChIKey is PGPUOPXSQOQCPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-12(11-31)27-18(32)9-13-5-7-14(8-6-13)28-22-20-17(10-26-23(20)33)29-21(30-22)19-15(24)3-2-4-16(19)25/h2-8,12,31H,9-11H2,1H3,(H,26,33)(H,27,32)(H,28,29,30)/t12-/m0/s1.

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-[(2S)-1-hydroxypropan-2-yl]acetamide?

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 453.45 g/mol, XLogP of 2.45, 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-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 118341363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118341363 — identifiers, structure, computed properties (public domain)

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