3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid

C28H25FN8O4 — CID 129243137

About 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid

3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129243137) has the molecular formula C28H25FN8O4 and a molecular weight of 556.56 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 129243137
• Molecular Formula: C28H25FN8O4
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.20
• IUPAC Name: 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)(Cc1coc([C@@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)n1)C(=O)O
• InChI: InChI=1S/C28H25FN8O4/c1-27(2,26(39)40)11-15-13-41-25(32-15)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-16-8-6-10-31-23(16)37(36-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)/t28-/m1/s1
• InChIKey: FKVPGOVJPQZOGT-MUUNZHRXSA-N
• XLogP: 3.56
• TPSA: 174.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid (CID 129243137) is 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1coc([C@@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)n1)C(=O)O.

What is the InChIKey of 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?

The InChIKey is FKVPGOVJPQZOGT-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H25FN8O4/c1-27(2,26(39)40)11-15-13-41-25(32-15)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-16-8-6-10-31-23(16)37(36-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)/t28-/m1/s1.

What are the key properties of 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid?

3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 556.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-oxazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129243137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).