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

C24H27N9O3S2 — CID 77105578

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxan-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-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77105578) has the molecular formula C24H27N9O3S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxan-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-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77105578
• Molecular Formula: C24H27N9O3S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.17
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxan-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(C5CCOCC5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C24H27N9O3S2/c1-2-38(34,35)31-15-24(16-31,6-7-25)33-13-17(11-27-33)21-22-20(5-10-37-22)29-23(30-21)28-18-12-26-32(14-18)19-3-8-36-9-4-19/h5,10-14,19H,2-4,6,8-9,15-16H2,1H3,(H,28,29,30)
• InChIKey: HQGVUVRHXVDPBB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 143.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.12
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-(oxan-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-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77105578) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxan-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-(oxan-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-(oxan-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(C5CCOCC5)c4)nc4ccsc34)cn2)C1.

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

The InChIKey is HQGVUVRHXVDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3S2/c1-2-38(34,35)31-15-24(16-31,6-7-25)33-13-17(11-27-33)21-22-20(5-10-37-22)29-23(30-21)28-18-12-26-32(14-18)19-3-8-36-9-4-19/h5,10-14,19H,2-4,6,8-9,15-16H2,1H3,(H,28,29,30).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-(oxan-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-(oxan-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 553.67 g/mol, XLogP of 3.12, 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-(oxan-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 77105578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).