2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride

C₂₁H₁₈ClF₂N₅O₃ — CID 122507125

About 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride

2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride (PubChem CID 122507125) has the molecular formula C₂₁H₁₈ClF₂N₅O₃ and a molecular weight of 461.86 g/mol. Its IUPAC name is 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
• PubChem CID: 122507125
• Molecular Formula: C₂₁H₁₈ClF₂N₅O₃
• Molecular Weight: 461.86 g/mol
• Exact Mass: 461.11
• IUPAC Name: 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
• SMILES: CC(N)(C(=O)O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.Cl
• InChI: InChI=1S/C21H17F2N5O3.ClH/c1-21(24,20(30)31)10-5-7-11(8-6-10)26-18-16-14(9-25-19(16)29)27-17(28-18)15-12(22)3-2-4-13(15)23;/h2-8H,9,24H2,1H3,(H,25,29)(H,30,31)(H,26,27,28);1H
• InChIKey: WKVRGOZYKZHWIX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 130.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.86
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride (CID 122507125) is 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride is CC(N)(C(=O)O)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.Cl.

What is the InChIKey of 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?

The InChIKey is WKVRGOZYKZHWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3.ClH/c1-21(24,20(30)31)10-5-7-11(8-6-10)26-18-16-14(9-25-19(16)29)27-17(28-18)15-12(22)3-2-4-13(15)23;/h2-8H,9,24H2,1H3,(H,25,29)(H,30,31)(H,26,27,28);1H.

What are the key properties of 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride?

2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride has a molecular weight of 461.86 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 122507125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122507125 — identifiers, structure, computed properties (public domain)

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