2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

C22H20N8O2S — CID 155599673

About 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 155599673) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
• PubChem CID: 155599673
• Molecular Formula: C22H20N8O2S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
• SMILES: CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cc(C#N)ccn3)C2)n1
• InChI: InChI=1S/C22H20N8O2S/c1-24-21(31)17-11-32-22(29-17)16-10-27-20-15(3-5-26-20)19(16)28-13-7-14(8-13)30-33-18-6-12(9-23)2-4-25-18/h2-6,10-11,13-14,30H,7-8H2,1H3,(H,24,31)(H2,26,27,28)
• InChIKey: RNJZHYIQRBUGHA-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 144.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (CID 155599673) is 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is CNC(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cc(C#N)ccn3)C2)n1.

What is the InChIKey of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

The InChIKey is RNJZHYIQRBUGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2S/c1-24-21(31)17-11-32-22(29-17)16-10-27-20-15(3-5-26-20)19(16)28-13-7-14(8-13)30-33-18-6-12(9-23)2-4-25-18/h2-6,10-11,13-14,30H,7-8H2,1H3,(H,24,31)(H2,26,27,28).

What are the key properties of 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(4-cyano-2-pyridinyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155599673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).