4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile

C25H21ClN6OS — CID 69473007

About 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile

4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 69473007) has the molecular formula C25H21ClN6OS and a molecular weight of 489.00 g/mol. Its IUPAC name is 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 69473007
• Molecular Formula: C25H21ClN6OS
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.12
• IUPAC Name: 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: CN(C)CCOc1ccccc1-c1cc2c(Nc3cnc4[nH]ccc4c3Cl)c(C#N)cnc2s1
• InChI: InChI=1S/C25H21ClN6OS/c1-32(2)9-10-33-20-6-4-3-5-16(20)21-11-18-23(15(12-27)13-30-25(18)34-21)31-19-14-29-24-17(22(19)26)7-8-28-24/h3-8,11,13-14H,9-10H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: MVWOJUNYDZHJOK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 89.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile (CID 69473007) is 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile is CN(C)CCOc1ccccc1-c1cc2c(Nc3cnc4[nH]ccc4c3Cl)c(C#N)cnc2s1.

What is the InChIKey of 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile?

The InChIKey is MVWOJUNYDZHJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6OS/c1-32(2)9-10-33-20-6-4-3-5-16(20)21-11-18-23(15(12-27)13-30-25(18)34-21)31-19-14-29-24-17(22(19)26)7-8-28-24/h3-8,11,13-14H,9-10H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile?

4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 489.00 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-2-[2-[2-(dimethylamino)ethoxy]phenyl]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 69473007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).