5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C26H28N8O2 — CID 86677829

About 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 86677829) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 86677829
• Molecular Formula: C26H28N8O2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.23
• IUPAC Name: 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C26H28N8O2/c1-7-36-23-18(16(4)34-25-21(15(3)32-34)24(28)30-13-31-25)10-14(2)19(11-27)22(23)17-8-9-20(29-12-17)26(35)33(5)6/h8-10,12-13,16H,7H2,1-6H3,(H2,28,30,31)
• InChIKey: HJSUGXVDZRGDIL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 135.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 86677829) is 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1.

What is the InChIKey of 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is HJSUGXVDZRGDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-7-36-23-18(16(4)34-25-21(15(3)32-34)24(28)30-13-31-25)10-14(2)19(11-27)22(23)17-8-9-20(29-12-17)26(35)33(5)6/h8-10,12-13,16H,7H2,1-6H3,(H2,28,30,31).

What are the key properties of 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 86677829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).