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

C23H26N10O2S2 — CID 77106191

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106191) has the molecular formula C23H26N10O2S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77106191
• Molecular Formula: C23H26N10O2S2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.17
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-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(C5CN(C)C5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C23H26N10O2S2/c1-3-37(34,35)31-14-23(15-31,5-6-24)33-10-16(8-26-33)20-21-19(4-7-36-21)28-22(29-20)27-17-9-25-32(11-17)18-12-30(2)13-18/h4,7-11,18H,3,5,12-15H2,1-2H3,(H,27,28,29)
• InChIKey: DGPKHTXCTOLADS-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 137.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	2.26
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-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106191) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-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-(1-methylazetidin-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-(1-methylazetidin-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(C5CN(C)C5)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is DGPKHTXCTOLADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O2S2/c1-3-37(34,35)31-14-23(15-31,5-6-24)33-10-16(8-26-33)20-21-19(4-7-36-21)28-22(29-20)27-17-9-25-32(11-17)18-12-30(2)13-18/h4,7-11,18H,3,5,12-15H2,1-2H3,(H,27,28,29).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylazetidin-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-(1-methylazetidin-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 538.66 g/mol, XLogP of 2.26, 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-(1-methylazetidin-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 77106191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).