2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C22H25N9OS2 — CID 155131364

About 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 155131364) has the molecular formula C22H25N9OS2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 155131364
• Molecular Formula: C22H25N9OS2
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCSC(C)(O)N1CC(CC#N)(n2cc(-c3nc(Nc4cn(C)cn4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C22H25N9OS2/c1-4-34-21(2,32)30-12-22(13-30,6-7-23)31-10-15(9-25-31)18-19-16(5-8-33-19)26-20(28-18)27-17-11-29(3)14-24-17/h5,8-11,14,32H,4,6,12-13H2,1-3H3,(H,26,27,28)
• InChIKey: ITTUMIXMWZQPKY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 155131364) is 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCSC(C)(O)N1CC(CC#N)(n2cc(-c3nc(Nc4cn(C)cn4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is ITTUMIXMWZQPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9OS2/c1-4-34-21(2,32)30-12-22(13-30,6-7-23)31-10-15(9-25-31)18-19-16(5-8-33-19)26-20(28-18)27-17-11-29(3)14-24-17/h5,8-11,14,32H,4,6,12-13H2,1-3H3,(H,26,27,28).

What are the key properties of 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 495.64 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-ethylsulfanyl-1-hydroxyethyl)-3-[4-[2-[(1-methylimidazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155131364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).