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

C24H23ClN8O2 — CID 134823444

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

5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 134823444) has the molecular formula C24H23ClN8O2 and a molecular weight of 490.96 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 134823444
• Molecular Formula: C24H23ClN8O2
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.16
• IUPAC Name: 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: COc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C24H23ClN8O2/c1-12-19-22(27)29-11-30-23(19)33(31-12)13(2)15-8-17(25)16(9-26)20(21(15)35-5)14-6-7-18(28-10-14)24(34)32(3)4/h6-8,10-11,13H,1-5H3,(H2,27,29,30)/t13-/m1/s1
• InChIKey: ULQGXBVWPAKWKK-CYBMUJFWSA-N
• XLogP: 3.62
• TPSA: 135.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 134823444) is 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide is COc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1ccc(C(=O)N(C)C)nc1.

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

The InChIKey is ULQGXBVWPAKWKK-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23ClN8O2/c1-12-19-22(27)29-11-30-23(19)33(31-12)13(2)15-8-17(25)16(9-26)20(21(15)35-5)14-6-7-18(28-10-14)24(34)32(3)4/h6-8,10-11,13H,1-5H3,(H2,27,29,30)/t13-/m1/s1.

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

5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 490.96 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 134823444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).