2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H26N10O3S2 — CID 77106590

About 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106590) has the molecular formula C24H26N10O3S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77106590
• Molecular Formula: C24H26N10O3S2
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-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(Nc4cnc(N5CCOCC5)nc4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C24H26N10O3S2/c1-2-39(35,36)33-15-24(16-33,4-5-25)34-14-17(11-28-34)20-21-19(3-10-38-21)30-22(31-20)29-18-12-26-23(27-13-18)32-6-8-37-9-7-32/h3,10-14H,2,4,6-9,15-16H2,1H3,(H,29,30,31)
• InChIKey: PTDQJLJHWZYBGR-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 155.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106590) is 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-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-[(2-morpholin-4-ylpyrimidin-5-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(Nc4cnc(N5CCOCC5)nc4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is PTDQJLJHWZYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N10O3S2/c1-2-39(35,36)33-15-24(16-33,4-5-25)34-14-17(11-28-34)20-21-19(3-10-38-21)30-22(31-20)29-18-12-26-23(27-13-18)32-6-8-37-9-7-32/h3,10-14H,2,4,6-9,15-16H2,1H3,(H,29,30,31).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 566.67 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[(2-morpholin-4-ylpyrimidin-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).