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

C21H21N9O2S2 — CID 90296848

About 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 90296848) has the molecular formula C21H21N9O2S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 90296848
• Molecular Formula: C21H21N9O2S2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.13
• IUPAC Name: 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCSN1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C(=O)CO)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C21H21N9O2S2/c1-2-34-28-12-21(13-28,4-5-22)30-9-14(7-24-30)18-19-16(3-6-33-19)26-20(27-18)25-15-8-23-29(10-15)17(32)11-31/h3,6-10,31H,2,4,11-13H2,1H3,(H,25,26,27)
• InChIKey: ZDYZWDFCHVFSSV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 90296848) is 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)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-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCSN1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C(=O)CO)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is ZDYZWDFCHVFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2S2/c1-2-34-28-12-21(13-28,4-5-22)30-9-14(7-24-30)18-19-16(3-6-33-19)26-20(27-18)25-15-8-23-29(10-15)17(32)11-31/h3,6-10,31H,2,4,11-13H2,1H3,(H,25,26,27).

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

2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 495.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfanyl-3-[4-[2-[[1-(2-hydroxyacetyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 90296848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).