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

C25H25N5O5S — CID 163363673

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

ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 163363673) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate
• PubChem CID: 163363673
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-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)cc1
• InChI: InChI=1S/C25H25N5O5S/c1-4-35-25(31)20-19-21(27)18(13-26)23(28)29-24(19)30(22(20)15-7-9-16(34-3)10-8-15)36(32,33)17-11-5-14(2)6-12-17/h5-12,20,22H,4H2,1-3H3,(H4,27,28,29)
• InChIKey: ZANZQMXVBBSLKH-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 161.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate (CID 163363673) is ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-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)cc1.

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

The InChIKey is ZANZQMXVBBSLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-4-35-25(31)20-19-21(27)18(13-26)23(28)29-24(19)30(22(20)15-7-9-16(34-3)10-8-15)36(32,33)17-11-5-14(2)6-12-17/h5-12,20,22H,4H2,1-3H3,(H4,27,28,29).

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

ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,6-diamino-5-cyano-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 163363673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).