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

C22H20N6O2S — CID 155599685

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

3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile (PubChem CID 155599685) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[[3-[[5-[4-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
• PubChem CID: 155599685
• Molecular Formula: C22H20N6O2S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.14
• IUPAC Name: 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
• SMILES: N#Cc1cccc(SNC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C22H20N6O2S/c23-9-13-2-1-3-17(6-13)31-28-15-7-14(8-15)26-20-18-4-5-24-21(18)25-10-19(20)22-27-16(11-29)12-30-22/h1-6,10,12,14-15,28-29H,7-8,11H2,(H2,24,25,26)
• InChIKey: JUTPSFKNYUREIT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 122.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
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-[4-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile (CID 155599685) is 3-[[3-[[5-[4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile is N#Cc1cccc(SNC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1.

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

The InChIKey is JUTPSFKNYUREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c23-9-13-2-1-3-17(6-13)31-28-15-7-14(8-15)26-20-18-4-5-24-21(18)25-10-19(20)22-27-16(11-29)12-30-22/h1-6,10,12,14-15,28-29H,7-8,11H2,(H2,24,25,26).

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

3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile has a molecular weight of 432.51 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile is sourced from PubChem (CID 155599685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).