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

C27H30N6O4 — CID 166992668

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

4-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 166992668) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-(cyclohexylamino)-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-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 166992668
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: 4-(cyclohexylamino)-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(NC3CCCCC3)c12
• InChI: InChI=1S/C27H30N6O4/c28-15-17-16-29-26-23(17)21(30-18-4-2-1-3-5-18)14-22(32-26)31-20-7-6-19(24-25(20)37-13-12-36-24)27(34)33-8-10-35-11-9-33/h6-7,14,16,18H,1-5,8-13H2,(H3,29,30,31,32)
• InChIKey: SFKJZKMYFDAZBY-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-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-(cyclohexylamino)-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 166992668) is 4-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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(NC3CCCCC3)c12.

What is the InChIKey of 4-(cyclohexylamino)-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 SFKJZKMYFDAZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c28-15-17-16-29-26-23(17)21(30-18-4-2-1-3-5-18)14-22(32-26)31-20-7-6-19(24-25(20)37-13-12-36-24)27(34)33-8-10-35-11-9-33/h6-7,14,16,18H,1-5,8-13H2,(H3,29,30,31,32).

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

4-(cyclohexylamino)-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 502.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylamino)-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 166992668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).