2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium

C19H24N7OS+ — CID 148505964

About 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium

2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 148505964) has the molecular formula C19H24N7OS+ and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

• Compound Name: 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium
• PubChem CID: 148505964
• Molecular Formula: C19H24N7OS+
• Molecular Weight: 398.52 g/mol
• Exact Mass: 398.18
• IUPAC Name: 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium
• SMILES: C[S+](C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CNC4)c3)ncnc21
• InChI: InChI=1S/C19H24N7OS/c1-28(2)8-7-27-14-25-6-3-16-17(22-13-23-18(16)25)15-9-24-26(10-15)19(4-5-20)11-21-12-19/h3,6,9-10,13,21H,4,7-8,11-12,14H2,1-2H3/q+1
• InChIKey: MLOTTWDQWOSNMP-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 93.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.52
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium (CID 148505964) is 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium.

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

The canonical SMILES for 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium is C[S+](C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CNC4)c3)ncnc21.

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

The InChIKey is MLOTTWDQWOSNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N7OS/c1-28(2)8-7-27-14-25-6-3-16-17(22-13-23-18(16)25)15-9-24-26(10-15)19(4-5-20)11-21-12-19/h3,6,9-10,13,21H,4,7-8,11-12,14H2,1-2H3/q+1.

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

2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 398.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 148505964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).