4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H26N6O4 — CID 154648530

About 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 154648530) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 154648530
• Molecular Formula: C25H26N6O4
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.20
• IUPAC Name: 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: N#Cc1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)c4c3OCCO4)cc(NC3CCC3)c12
• InChI: InChI=1S/C25H26N6O4/c26-13-15-14-27-24-21(15)19(28-16-2-1-3-16)12-20(30-24)29-18-5-4-17(22-23(18)35-11-10-34-22)25(32)31-6-8-33-9-7-31/h4-5,12,14,16H,1-3,6-11H2,(H3,27,28,29,30)
• InChIKey: WPAXZAXKPXBRRA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 154648530) is 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is N#Cc1c[nH]c2nc(Nc3ccc(C(=O)N4CCOCC4)c4c3OCCO4)cc(NC3CCC3)c12.

What is the InChIKey of 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is WPAXZAXKPXBRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c26-13-15-14-27-24-21(15)19(28-16-2-1-3-16)12-20(30-24)29-18-5-4-17(22-23(18)35-11-10-34-22)25(32)31-6-8-33-9-7-31/h4-5,12,14,16H,1-3,6-11H2,(H3,27,28,29,30).

What are the key properties of 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 474.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclobutylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 154648530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).