ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate

C26H27N5O6S — CID 163363668

About ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 163363668) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate
• PubChem CID: 163363668
• Molecular Formula: C26H27N5O6S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.17
• IUPAC Name: ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1c2c(nc(N)c(C#N)c2N)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C26H27N5O6S/c1-5-37-26(32)21-20-22(28)17(13-27)24(29)30-25(20)31(38(33,34)16-9-6-14(2)7-10-16)23(21)15-8-11-18(35-3)19(12-15)36-4/h6-12,21,23H,5H2,1-4H3,(H4,28,29,30)
• InChIKey: XBQLETQEFKPHRS-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 170.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?

The IUPAC name of ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate (CID 163363668) is ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)C1c2c(nc(N)c(C#N)c2N)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?

The InChIKey is XBQLETQEFKPHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-5-37-26(32)21-20-22(28)17(13-27)24(29)30-25(20)31(38(33,34)16-9-6-14(2)7-10-16)23(21)15-8-11-18(35-3)19(12-15)36-4/h6-12,21,23H,5H2,1-4H3,(H4,28,29,30).

What are the key properties of ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?

ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 537.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,6-diamino-5-cyano-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 163363668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).