3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile

C27H28N6O2 — CID 168851195

About 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile

3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile (PubChem CID 168851195) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile
• PubChem CID: 168851195
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile
• SMILES: CN(C)C[C@H](c1cccc(C#N)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O
• InChI: InChI=1S/C27H28N6O2/c1-31(2)18-25(21-5-3-4-19(12-21)15-28)33-7-6-20(13-26(33)34)24-17-30-27-23(24)14-22(16-29-27)32-8-10-35-11-9-32/h3-7,12-14,16-17,25H,8-11,18H2,1-2H3,(H,29,30)/t25-/m1/s1
• InChIKey: IWKZJCHVWZEXSV-RUZDIDTESA-N
• XLogP: 3.25
• TPSA: 90.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile?

The IUPAC name of 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile (CID 168851195) is 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile.

What is the SMILES notation for 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile?

The canonical SMILES for 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile is CN(C)C[C@H](c1cccc(C#N)c1)n1ccc(-c2c[nH]c3ncc(N4CCOCC4)cc23)cc1=O.

What is the InChIKey of 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile?

The InChIKey is IWKZJCHVWZEXSV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N6O2/c1-31(2)18-25(21-5-3-4-19(12-21)15-28)33-7-6-20(13-26(33)34)24-17-30-27-23(24)14-22(16-29-27)32-8-10-35-11-9-32/h3-7,12-14,16-17,25H,8-11,18H2,1-2H3,(H,29,30)/t25-/m1/s1.

What are the key properties of 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile?

3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile has a molecular weight of 468.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-2-(dimethylamino)-1-[4-(5-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-oxo-1-pyridinyl]ethyl]benzonitrile is sourced from PubChem (CID 168851195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).