6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile

C25H20N8S — CID 59589055

About 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile

6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile (PubChem CID 59589055) has the molecular formula C25H20N8S and a molecular weight of 464.56 g/mol. Its IUPAC name is 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile
• PubChem CID: 59589055
• Molecular Formula: C25H20N8S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.15
• IUPAC Name: 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile
• SMILES: N#CCC(C1CCN(c2ncc3ccsc3c2C#N)C1)n1ccc(-c2ncnc3[nH]ccc23)c1
• InChI: InChI=1S/C25H20N8S/c26-6-1-21(32-8-4-18(14-32)22-19-2-7-28-24(19)31-15-30-22)17-3-9-33(13-17)25-20(11-27)23-16(12-29-25)5-10-34-23/h2,4-5,7-8,10,12,14-15,17,21H,1,3,9,13H2,(H,28,30,31)
• InChIKey: SJJWWGIBXIWPIO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile?

The IUPAC name of 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile (CID 59589055) is 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile.

What is the SMILES notation for 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile?

The canonical SMILES for 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile is N#CCC(C1CCN(c2ncc3ccsc3c2C#N)C1)n1ccc(-c2ncnc3[nH]ccc23)c1.

What is the InChIKey of 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile?

The InChIKey is SJJWWGIBXIWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8S/c26-6-1-21(32-8-4-18(14-32)22-19-2-7-28-24(19)31-15-30-22)17-3-9-33(13-17)25-20(11-27)23-16(12-29-25)5-10-34-23/h2,4-5,7-8,10,12,14-15,17,21H,1,3,9,13H2,(H,28,30,31).

What are the key properties of 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile?

6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile has a molecular weight of 464.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 59589055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).