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

C25H30N10O2S2 — CID 77106591

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106591) has the molecular formula C25H30N10O2S2 and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77106591
• Molecular Formula: C25H30N10O2S2
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylpiperidin-4-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(C5CCN(C)CC5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C25H30N10O2S2/c1-3-39(36,37)33-16-25(17-33,7-8-26)35-14-18(12-28-35)22-23-21(6-11-38-23)30-24(31-22)29-19-13-27-34(15-19)20-4-9-32(2)10-5-20/h6,11-15,20H,3-5,7,9-10,16-17H2,1-2H3,(H,29,30,31)
• InChIKey: WVXXZIXBTSFZQW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 137.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	3.04
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-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106591) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-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(C5CCN(C)CC5)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is WVXXZIXBTSFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O2S2/c1-3-39(36,37)33-16-25(17-33,7-8-26)35-14-18(12-28-35)22-23-21(6-11-38-23)30-24(31-22)29-19-13-27-34(15-19)20-4-9-32(2)10-5-20/h6,11-15,20H,3-5,7,9-10,16-17H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 566.72 g/mol, XLogP of 3.04, 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).