methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate

C18H19N7O4S — CID 142767872

About methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate

methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate (PubChem CID 142767872) has the molecular formula C18H19N7O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
• PubChem CID: 142767872
• Molecular Formula: C18H19N7O4S
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.12
• IUPAC Name: methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
• SMILES: COC(=O)C(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
• InChI: InChI=1S/C18H19N7O4S/c1-12(17(26)29-2)30(27,28)24-9-18(10-24,4-5-19)25-8-13(7-23-25)15-14-3-6-20-16(14)22-11-21-15/h3,6-8,11-12H,4,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: AIRXUGZRVQDHOY-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 146.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?

The IUPAC name of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate (CID 142767872) is methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate.

What is the SMILES notation for methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?

The canonical SMILES for methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.

What is the InChIKey of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?

The InChIKey is AIRXUGZRVQDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S/c1-12(17(26)29-2)30(27,28)24-9-18(10-24,4-5-19)25-8-13(7-23-25)15-14-3-6-20-16(14)22-11-21-15/h3,6-8,11-12H,4,9-10H2,1-2H3,(H,20,21,22).

What are the key properties of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?

methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate has a molecular weight of 429.46 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 142767872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).