2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C104H93N17O10S2 — CID 158530900

About 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 158530900) has the molecular formula C104H93N17O10S2 and a molecular weight of 1805.13 g/mol. Its IUPAC name is 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 158530900
• Molecular Formula: C104H93N17O10S2
• Molecular Weight: 1805.13 g/mol
• Exact Mass: 1803.67
• IUPAC Name: 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: CS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.CS(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(C4=CCN(C5COC5)C4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H23N5O2.C26H26N4O3.C25H22N4O3S.C25H22N4O2S/c29-18-21-16-20(4-7-27(21)35-23-9-14-34-15-10-23)24-8-12-30-28-25(24)17-26(32-28)19-2-5-22(6-3-19)33-13-1-11-31-33;27-13-19-11-17(1-2-25(19)33-21-5-9-31-10-6-21)22-3-7-28-26-23(22)12-24(29-26)18-4-8-30(14-18)20-15-32-16-20;1-33(30,31)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-32-13-11-29;1-32(30)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-31-13-11-29/h1-8,11-13,16-17,23H,9-10,14-15H2,(H,30,32);1-4,7,11-12,20-21H,5-6,8-10,14-16H2,(H,28,29);2-9,14-15H,10-13H2,1H3,(H,27,28);2-9,14-15H,10-13H2,1H3,(H,27,28)
• InChIKey: HNIUCIIRWIISOV-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 353.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.13
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 158530900) is 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.CS(=O)c1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(C4=CCN(C5COC5)C4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The InChIKey is HNIUCIIRWIISOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2.C26H26N4O3.C25H22N4O3S.C25H22N4O2S/c29-18-21-16-20(4-7-27(21)35-23-9-14-34-15-10-23)24-8-12-30-28-25(24)17-26(32-28)19-2-5-22(6-3-19)33-13-1-11-31-33;27-13-19-11-17(1-2-25(19)33-21-5-9-31-10-6-21)22-3-7-28-26-23(22)12-24(29-26)18-4-8-30(14-18)20-15-32-16-20;1-33(30,31)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-32-13-11-29;1-32(30)24-7-4-18(14-19(24)16-26)21-8-9-27-25-22(21)15-23(28-25)17-2-5-20(6-3-17)29-10-12-31-13-11-29/h1-8,11-13,16-17,23H,9-10,14-15H2,(H,30,32);1-4,7,11-12,20-21H,5-6,8-10,14-16H2,(H,28,29);2-9,14-15H,10-13H2,1H3,(H,27,28);2-9,14-15H,10-13H2,1H3,(H,27,28).

What are the key properties of 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 1805.13 g/mol, XLogP of 17.62, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158530900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).