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

C22H24N10O2S2 — CID 77106592

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

2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 77106592) has the molecular formula C22H24N10O2S2 and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
• PubChem CID: 77106592
• Molecular Formula: C22H24N10O2S2
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CNC5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C22H24N10O2S2/c1-2-36(33,34)30-13-22(14-30,4-5-23)32-11-15(7-26-32)19-20-18(3-6-35-20)28-21(29-19)27-16-8-25-31(12-16)17-9-24-10-17/h3,6-8,11-12,17,24H,2,4,9-10,13-14H2,1H3,(H,27,28,29)
• InChIKey: RSKYTSROJQZXAY-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 146.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 77106592) is 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C5CNC5)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is RSKYTSROJQZXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O2S2/c1-2-36(33,34)30-13-22(14-30,4-5-23)32-11-15(7-26-32)19-20-18(3-6-35-20)28-21(29-19)27-16-8-25-31(12-16)17-9-24-10-17/h3,6-8,11-12,17,24H,2,4,9-10,13-14H2,1H3,(H,27,28,29).

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

2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 524.64 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).