2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid

C37H40N8O8S — CID 123779910

About 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid

2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid (PubChem CID 123779910) has the molecular formula C37H40N8O8S and a molecular weight of 756.84 g/mol. Its IUPAC name is 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid
• PubChem CID: 123779910
• Molecular Formula: C37H40N8O8S
• Molecular Weight: 756.84 g/mol
• Exact Mass: 756.27
• IUPAC Name: 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid
• SMILES: Cc1ccc(N(CCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C37H40N8O8S/c1-25-7-12-29(21-31(25)41-37-39-15-13-30(40-37)28-5-3-14-38-23-28)44(16-4-6-34(47)53-45-33(46)22-32(36(45)49)54(50,51)52)35(48)27-10-8-26(9-11-27)24-43-19-17-42(2)18-20-43/h3,5,7-15,21-23,46,49H,4,6,16-20,24H2,1-2H3,(H,39,40,41)(H,50,51,52)
• InChIKey: QLJYUGJNOMPAHL-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.84
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid?

The IUPAC name of 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid (CID 123779910) is 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid.

What is the SMILES notation for 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid?

The canonical SMILES for 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid is Cc1ccc(N(CCCC(=O)On2c(O)cc(S(=O)(=O)O)c2O)C(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid?

The InChIKey is QLJYUGJNOMPAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O8S/c1-25-7-12-29(21-31(25)41-37-39-15-13-30(40-37)28-5-3-14-38-23-28)44(16-4-6-34(47)53-45-33(46)22-32(36(45)49)54(50,51)52)35(48)27-10-8-26(9-11-27)24-43-19-17-42(2)18-20-43/h3,5,7-15,21-23,46,49H,4,6,16-20,24H2,1-2H3,(H,39,40,41)(H,50,51,52).

What are the key properties of 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid?

2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid has a molecular weight of 756.84 g/mol, XLogP of 3.88, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dihydroxy-1-[4-[4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]butanoyloxy]pyrrole-3-sulfonic acid is sourced from PubChem (CID 123779910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).