[1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate

C24H31N4O7PS — CID 118237022

About [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate

[1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate (PubChem CID 118237022) has the molecular formula C24H31N4O7PS and a molecular weight of 550.57 g/mol. Its IUPAC name is [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate.

Molecular Properties

• Compound Name: [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate
• PubChem CID: 118237022
• Molecular Formula: C24H31N4O7PS
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.17
• IUPAC Name: [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate
• SMILES: CCOP(=O)(OCC)OC(C)(C#N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncnc(OCC(C)C)c12
• InChI: InChI=1S/C24H31N4O7PS/c1-7-33-36(29,34-8-2)35-24(6,15-25)20-13-28(37(30,31)19-11-9-18(5)10-12-19)22-21(20)23(27-16-26-22)32-14-17(3)4/h9-13,16-17H,7-8,14H2,1-6H3
• InChIKey: LKSABJNUZWDPNG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 142.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate?

The IUPAC name of [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate (CID 118237022) is [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate.

What is the SMILES notation for [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate?

The canonical SMILES for [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate is CCOP(=O)(OCC)OC(C)(C#N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncnc(OCC(C)C)c12.

What is the InChIKey of [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate?

The InChIKey is LKSABJNUZWDPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O7PS/c1-7-33-36(29,34-8-2)35-24(6,15-25)20-13-28(37(30,31)19-11-9-18(5)10-12-19)22-21(20)23(27-16-26-22)32-14-17(3)4/h9-13,16-17H,7-8,14H2,1-6H3.

What are the key properties of [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate?

[1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate has a molecular weight of 550.57 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyano-1-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]ethyl] diethyl phosphate is sourced from PubChem (CID 118237022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).