4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C24H24BrN7O2S — CID 10415252

About 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 10415252) has the molecular formula C24H24BrN7O2S and a molecular weight of 554.47 g/mol. Its IUPAC name is 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 10415252
• Molecular Formula: C24H24BrN7O2S
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.09
• IUPAC Name: 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CNc2nc(Nc3ccc4[nH]cc(C5=CCNCC5)c4c3)ncc2Br)cc1
• InChI: InChI=1S/C24H24BrN7O2S/c25-21-14-30-24(32-23(21)29-12-15-1-4-18(5-2-15)35(26,33)34)31-17-3-6-22-19(11-17)20(13-28-22)16-7-9-27-10-8-16/h1-7,11,13-14,27-28H,8-10,12H2,(H2,26,33,34)(H2,29,30,31,32)
• InChIKey: DEUWAODOSDJJKW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 137.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 10415252) is 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(Nc3ccc4[nH]cc(C5=CCNCC5)c4c3)ncc2Br)cc1.

What is the InChIKey of 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

The InChIKey is DEUWAODOSDJJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN7O2S/c25-21-14-30-24(32-23(21)29-12-15-1-4-18(5-2-15)35(26,33)34)31-17-3-6-22-19(11-17)20(13-28-22)16-7-9-27-10-8-16/h1-7,11,13-14,27-28H,8-10,12H2,(H2,26,33,34)(H2,29,30,31,32).

What are the key properties of 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?

4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 554.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 10415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).