2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C85H81N13O8 — CID 159290197

About 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159290197) has the molecular formula C85H81N13O8 and a molecular weight of 1412.67 g/mol. Its IUPAC name is 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 159290197
• Molecular Formula: C85H81N13O8
• Molecular Weight: 1412.67 g/mol
• Exact Mass: 1411.63
• IUPAC Name: 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C32H32N4O4.C29H28N4O3.C24H21N5O/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35;30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;25-15-18-13-17(3-6-22(18)26)20-7-8-27-24-21(20)14-23(28-24)16-1-4-19(5-2-16)29-9-11-30-12-10-29/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3;1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);1-8,13-14H,9-12,26H2,(H,27,28)/t21?,26-;;/m1../s1
• InChIKey: LAACRFZXPZNNMO-DCHFXQLBSA-N
• XLogP: 13.92
• TPSA: 276.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.67
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159290197) is 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is LAACRFZXPZNNMO-DCHFXQLBSA-N. The full InChI is InChI=1S/C32H32N4O4.C29H28N4O3.C24H21N5O/c1-21(37)32(38)36-12-11-26(20-36)40-31-10-7-23(17-24(31)19-33)27-3-2-4-29-28(27)18-30(34-29)22-5-8-25(9-6-22)35-13-15-39-16-14-35;30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)25-7-10-31-29-26(25)18-27(32-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33;25-15-18-13-17(3-6-22(18)26)20-7-8-27-24-21(20)14-23(28-24)16-1-4-19(5-2-16)29-9-11-30-12-10-29/h2-10,17-18,21,26,34,37H,11-16,20H2,1H3;1-7,10,17-18,24H,8-9,11-16H2,(H,31,32);1-8,13-14H,9-12,26H2,(H,27,28)/t21?,26-;;/m1../s1.

What are the key properties of 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1412.67 g/mol, XLogP of 13.92, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159290197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).