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

C26H32N10O3S2 — CID 77106399

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106399) has the molecular formula C26H32N10O3S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77106399
• Molecular Formula: C26H32N10O3S2
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.21
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(3-morpholin-4-ylpropyl)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(CCCN5CCOCC5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C26H32N10O3S2/c1-2-41(37,38)35-18-26(19-35,5-6-27)36-16-20(14-29-36)23-24-22(4-13-40-24)31-25(32-23)30-21-15-28-34(17-21)8-3-7-33-9-11-39-12-10-33/h4,13-17H,2-3,5,7-12,18-19H2,1H3,(H,30,31,32)
• InChIKey: FQMWWWUGVOWMPY-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 147.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	2.49
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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106399) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)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(CCCN5CCOCC5)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is FQMWWWUGVOWMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O3S2/c1-2-41(37,38)35-18-26(19-35,5-6-27)36-16-20(14-29-36)23-24-22(4-13-40-24)31-25(32-23)30-21-15-28-34(17-21)8-3-7-33-9-11-39-12-10-33/h4,13-17H,2-3,5,7-12,18-19H2,1H3,(H,30,31,32).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 596.74 g/mol, XLogP of 2.49, 11 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-(3-morpholin-4-ylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).