2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile

C27H22N6S — CID 69472956

About 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile

2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 69472956) has the molecular formula C27H22N6S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 69472956
• Molecular Formula: C27H22N6S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.16
• IUPAC Name: 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cnc3sc(C#Cc4ccc(CN(C)C)nc4)cc23)ccc2[nH]ccc12
• InChI: InChI=1S/C27H22N6S/c1-17-22-10-11-29-25(22)9-8-24(17)32-26-19(13-28)15-31-27-23(26)12-21(34-27)7-5-18-4-6-20(30-14-18)16-33(2)3/h4,6,8-12,14-15,29H,16H2,1-3H3,(H,31,32)
• InChIKey: IXWUPIXJVHHTRV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 80.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (CID 69472956) is 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(C#Cc4ccc(CN(C)C)nc4)cc23)ccc2[nH]ccc12.

What is the InChIKey of 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

The InChIKey is IXWUPIXJVHHTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6S/c1-17-22-10-11-29-25(22)9-8-24(17)32-26-19(13-28)15-31-27-23(26)12-21(34-27)7-5-18-4-6-20(30-14-18)16-33(2)3/h4,6,8-12,14-15,29H,16H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 462.58 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(dimethylamino)methyl]-3-pyridinyl]ethynyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 69472956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).