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

C21H19N7O2S — CID 155599660

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

2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile (PubChem CID 155599660) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile
• PubChem CID: 155599660
• Molecular Formula: C21H19N7O2S
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.13
• IUPAC Name: 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile
• SMILES: N#Cc1ccnc(SNC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C21H19N7O2S/c22-8-12-1-3-23-18(5-12)31-28-14-6-13(7-14)26-19-16-2-4-24-20(16)25-9-17(19)21-27-15(10-29)11-30-21/h1-5,9,11,13-14,28-29H,6-7,10H2,(H2,24,25,26)
• InChIKey: OAWCLKNEGDRZEN-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 135.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	3.22
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-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile?

The IUPAC name of 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile (CID 155599660) is 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile.

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

The canonical SMILES for 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile is N#Cc1ccnc(SNC2CC(Nc3c(-c4nc(CO)co4)cnc4[nH]ccc34)C2)c1.

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

The InChIKey is OAWCLKNEGDRZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S/c22-8-12-1-3-23-18(5-12)31-28-14-6-13(7-14)26-19-16-2-4-24-20(16)25-9-17(19)21-27-15(10-29)11-30-21/h1-5,9,11,13-14,28-29H,6-7,10H2,(H2,24,25,26).

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

2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile has a molecular weight of 433.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 155599660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).