2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

C24H30N8O3S2 — CID 144669286

About 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 144669286) has the molecular formula C24H30N8O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
• PubChem CID: 144669286
• Molecular Formula: C24H30N8O3S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
• SMILES: C=C/C(=C\N(C)CC(C)(C)O)Nc1nc(-c2cnn(C3(CC#N)CN(S(C)(=O)=O)C3)c2)c2sccc2n1
• InChI: InChI=1S/C24H30N8O3S2/c1-6-18(13-30(4)14-23(2,3)33)27-22-28-19-7-10-36-21(19)20(29-22)17-11-26-32(12-17)24(8-9-25)15-31(16-24)37(5,34)35/h6-7,10-13,33H,1,8,14-16H2,2-5H3,(H,27,28,29)/b18-13+
• InChIKey: LCQUXRJUSNPQAS-QGOAFFKASA-N
• XLogP: 2.58
• TPSA: 140.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 144669286) is 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is C=C/C(=C\N(C)CC(C)(C)O)Nc1nc(-c2cnn(C3(CC#N)CN(S(C)(=O)=O)C3)c2)c2sccc2n1.

What is the InChIKey of 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

The InChIKey is LCQUXRJUSNPQAS-QGOAFFKASA-N. The full InChI is InChI=1S/C24H30N8O3S2/c1-6-18(13-30(4)14-23(2,3)33)27-22-28-19-7-10-36-21(19)20(29-22)17-11-26-32(12-17)24(8-9-25)15-31(16-24)37(5,34)35/h6-7,10-13,33H,1,8,14-16H2,2-5H3,(H,27,28,29)/b18-13+.

What are the key properties of 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?

2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 542.69 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 144669286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).