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

C21H19N7OS — CID 155599747

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

3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile (PubChem CID 155599747) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
• PubChem CID: 155599747
• Molecular Formula: C21H19N7OS
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.14
• IUPAC Name: 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
• SMILES: Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)o1
• InChI: InChI=1S/C21H19N7OS/c1-12-26-27-21(29-12)18-11-24-20-17(5-6-23-20)19(18)25-14-8-15(9-14)28-30-16-4-2-3-13(7-16)10-22/h2-7,11,14-15,28H,8-9H2,1H3,(H2,23,24,25)
• InChIKey: YFIPORNUBTWZCR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 115.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile?

The IUPAC name of 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile (CID 155599747) is 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile.

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

The canonical SMILES for 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile is Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(NSc3cccc(C#N)c3)C2)o1.

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

The InChIKey is YFIPORNUBTWZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c1-12-26-27-21(29-12)18-11-24-20-17(5-6-23-20)19(18)25-14-8-15(9-14)28-30-16-4-2-3-13(7-16)10-22/h2-7,11,14-15,28H,8-9H2,1H3,(H2,23,24,25).

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

3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile has a molecular weight of 417.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile is sourced from PubChem (CID 155599747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).