5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid

C27H32N10O3 — CID 167444133

About 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid

5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid (PubChem CID 167444133) has the molecular formula C27H32N10O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 167444133
• Molecular Formula: C27H32N10O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid
• SMILES: Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1Nc1nn(C)c2nc(Nc3cncc(C(=O)O)c3)ncc12
• InChI: InChI=1S/C27H32N10O3/c1-16-21(11-17(13-30-16)24(38)29-7-9-37-8-5-6-27(37,2)3)33-22-20-15-31-26(34-23(20)36(4)35-22)32-19-10-18(25(39)40)12-28-14-19/h10-15H,5-9H2,1-4H3,(H,29,38)(H,33,35)(H,39,40)(H,31,32,34)
• InChIKey: ADQFCJPJPSMSDK-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 163.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid (CID 167444133) is 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid is Cc1ncc(C(=O)NCCN2CCCC2(C)C)cc1Nc1nn(C)c2nc(Nc3cncc(C(=O)O)c3)ncc12.

What is the InChIKey of 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is ADQFCJPJPSMSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O3/c1-16-21(11-17(13-30-16)24(38)29-7-9-37-8-5-6-27(37,2)3)33-22-20-15-31-26(34-23(20)36(4)35-22)32-19-10-18(25(39)40)12-28-14-19/h10-15H,5-9H2,1-4H3,(H,29,38)(H,33,35)(H,39,40)(H,31,32,34).

What are the key properties of 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid?

5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 544.62 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 167444133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).