3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile

C22H20N6O3S2 — CID 155599694

About 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile

3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile (PubChem CID 155599694) has the molecular formula C22H20N6O3S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
• PubChem CID: 155599694
• Molecular Formula: C22H20N6O3S2
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.10
• IUPAC Name: 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
• SMILES: CS(=O)(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1
• InChI: InChI=1S/C22H20N6O3S2/c1-33(29,30)19-12-31-22(27-19)18-11-25-21-17(5-6-24-21)20(18)26-14-8-15(9-14)28-32-16-4-2-3-13(7-16)10-23/h2-7,11-12,14-15,28H,8-9H2,1H3,(H2,24,25,26)
• InChIKey: KOMVXMUOFMHCPX-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 136.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
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 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile?

The IUPAC name of 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile (CID 155599694) is 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile.

What is the SMILES notation for 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile?

The canonical SMILES for 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile is CS(=O)(=O)c1coc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)n1.

What is the InChIKey of 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile?

The InChIKey is KOMVXMUOFMHCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S2/c1-33(29,30)19-12-31-22(27-19)18-11-25-21-17(5-6-24-21)20(18)26-14-8-15(9-14)28-32-16-4-2-3-13(7-16)10-23/h2-7,11-12,14-15,28H,8-9H2,1H3,(H2,24,25,26).

What are the key properties of 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile?

3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile has a molecular weight of 480.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile is sourced from PubChem (CID 155599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).