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

C22H23N9O4S2 — CID 76685199

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyacetyl)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-(2-methoxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 76685199) has the molecular formula C22H23N9O4S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyacetyl)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-(2-methoxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 76685199
• Molecular Formula: C22H23N9O4S2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.13
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyacetyl)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(C(=O)COC)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C22H23N9O4S2/c1-3-37(33,34)29-13-22(14-29,5-6-23)31-10-15(8-25-31)19-20-17(4-7-36-20)27-21(28-19)26-16-9-24-30(11-16)18(32)12-35-2/h4,7-11H,3,5,12-14H2,1-2H3,(H,26,27,28)
• InChIKey: OMKNGRVHQFZBBF-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 160.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.06
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-[[1-(2-methoxyacetyl)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-(2-methoxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 76685199) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyacetyl)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-(2-methoxyacetyl)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-(2-methoxyacetyl)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(C(=O)COC)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is OMKNGRVHQFZBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O4S2/c1-3-37(33,34)29-13-22(14-29,5-6-23)31-10-15(8-25-31)19-20-17(4-7-36-20)27-21(28-19)26-16-9-24-30(11-16)18(32)12-35-2/h4,7-11H,3,5,12-14H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-(2-methoxyacetyl)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-(2-methoxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 541.62 g/mol, XLogP of 2.06, 9 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-[[1-(2-methoxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 76685199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).