3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

C25H28N8O3S — CID 129243215

About 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129243215) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 129243215
• Molecular Formula: C25H28N8O3S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
• SMILES: CCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@]3(C)c2nc(CC(C)(C)C(=O)O)cs2)c2cccnc21
• InChI: InChI=1S/C25H28N8O3S/c1-5-6-10-33-20-14(8-7-9-27-20)16(32-33)19-29-17(26)15-18(30-19)31-21(34)25(15,4)22-28-13(12-37-22)11-24(2,3)23(35)36/h7-9,12H,5-6,10-11H2,1-4H3,(H,35,36)(H3,26,29,30,31,34)/t25-/m1/s1
• InChIKey: MXGZACDWABHOSR-RUZDIDTESA-N
• XLogP: 3.64
• TPSA: 161.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129243215) is 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is CCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@]3(C)c2nc(CC(C)(C)C(=O)O)cs2)c2cccnc21.

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

The InChIKey is MXGZACDWABHOSR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-5-6-10-33-20-14(8-7-9-27-20)16(32-33)19-29-17(26)15-18(30-19)31-21(34)25(15,4)22-28-13(12-37-22)11-24(2,3)23(35)36/h7-9,12H,5-6,10-11H2,1-4H3,(H,35,36)(H3,26,29,30,31,34)/t25-/m1/s1.

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

3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 520.62 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5R)-4-amino-2-(1-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129243215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).