2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C₄₂H₅₆N₁₆O₄S₂ — CID 157424278

About 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 157424278) has the molecular formula C₄₂H₅₆N₁₆O₄S₂ and a molecular weight of 913.15 g/mol. Its IUPAC name is 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 157424278
• Molecular Formula: C₄₂H₅₆N₁₆O₄S₂
• Molecular Weight: 913.15 g/mol
• Exact Mass: 912.41
• IUPAC Name: 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)(C)C)cn2)C1.CO
• InChI: InChI=1S/C23H30N8O2S.C18H22N8OS.CH4O/c1-16(2)28-34(6,33)29-13-23(14-29,8-9-24)31-12-17(11-27-31)19-18-7-10-30(20(18)26-15-25-19)21(32)22(3,4)5;1-13(2)24-28(3,27)25-10-18(11-25,5-6-19)26-9-14(8-23-26)16-15-4-7-20-17(15)22-12-21-16;1-2/h7,10-12,15-16H,8,13-14H2,1-6H3;4,7-9,12-13H,5,10-11H2,1-3H3,(H,20,21,22);2H,1H3
• InChIKey: BPTVNGXKRUECPW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 258.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.15
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 157424278) is 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CC(C)N=S(C)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4C(=O)C(C)(C)C)cn2)C1.CO.

What is the InChIKey of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is BPTVNGXKRUECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2S.C18H22N8OS.CH4O/c1-16(2)28-34(6,33)29-13-23(14-29,8-9-24)31-12-17(11-27-31)19-18-7-10-30(20(18)26-15-25-19)21(32)22(3,4)5;1-13(2)24-28(3,27)25-10-18(11-25,5-6-19)26-9-14(8-23-26)16-15-4-7-20-17(15)22-12-21-16;1-2/h7,10-12,15-16H,8,13-14H2,1-6H3;4,7-9,12-13H,5,10-11H2,1-3H3,(H,20,21,22);2H,1H3.

What are the key properties of 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 913.15 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1-(S-methyl-N-propan-2-ylsulfonimidoyl)azetidin-3-yl]acetonitrile;methanol;2-[1-(S-methyl-N-propan-2-ylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 157424278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157424278 — identifiers, structure, computed properties (public domain)

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