2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H36FN5OS2 — CID 143538861

About 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 143538861) has the molecular formula C26H36FN5OS2 and a molecular weight of 517.74 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 143538861
• Molecular Formula: C26H36FN5OS2
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: CCN(CC)CCSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCCS(C)(C)C)c2n1
• InChI: InChI=1S/C26H36FN5OS2/c1-7-31(8-2)11-13-34-26-29-24(22-10-9-21(27)15-19(22)3)23-20(16-28)17-32(25(23)30-26)18-33-12-14-35(4,5)6/h9-10,15,17H,7-8,11-14,18H2,1-6H3
• InChIKey: WQNALYQXUGACMB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 66.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 143538861) is 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CCN(CC)CCSc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCCS(C)(C)C)c2n1.

What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is WQNALYQXUGACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5OS2/c1-7-31(8-2)11-13-34-26-29-24(22-10-9-21(27)15-19(22)3)23-20(16-28)17-32(25(23)30-26)18-33-12-14-35(4,5)6/h9-10,15,17H,7-8,11-14,18H2,1-6H3.

What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 517.74 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)ethylsulfanyl]-4-(4-fluoro-2-methylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143538861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).