2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C22H23N9O3S2 — CID 77105768

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77105768) has the molecular formula C22H23N9O3S2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77105768
• Molecular Formula: C22H23N9O3S2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5COC5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C22H23N9O3S2/c1-2-36(32,33)29-13-22(14-29,4-5-23)31-9-15(7-25-31)19-20-18(3-6-35-20)27-21(28-19)26-16-8-24-30(10-16)17-11-34-12-17/h3,6-10,17H,2,4,11-14H2,1H3,(H,26,27,28)
• InChIKey: HKAGSFDNYRLOML-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 143.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77105768) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-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-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5COC5)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is HKAGSFDNYRLOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3S2/c1-2-36(32,33)29-13-22(14-29,4-5-23)31-9-15(7-25-31)19-20-18(3-6-35-20)27-21(28-19)26-16-8-24-30(10-16)17-11-34-12-17/h3,6-10,17H,2,4,11-14H2,1H3,(H,26,27,28).

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

2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 525.62 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).