5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid

C27H31F3N6O5S — CID 19079551

About 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079551) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 19079551
• Molecular Formula: C27H31F3N6O5S
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.20
• IUPAC Name: 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid
• SMILES: CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(S(=O)(=O)N(C)C(F)(F)F)c1)NCC(O)N1C=CC(N)=NC1
• InChI: InChI=1S/C27H31F3N6O5S/c1-17(32-14-25(37)35-9-8-24(31)33-16-35)10-18-6-7-22-20(11-18)13-23(26(38)39)36(22)15-19-4-3-5-21(12-19)42(40,41)34(2)27(28,29)30/h3-9,11-13,17,25,32,37H,10,14-16H2,1-2H3,(H2,31,33)(H,38,39)
• InChIKey: SGJTZHLNJDXBFR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 153.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid (CID 19079551) is 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(S(=O)(=O)N(C)C(F)(F)F)c1)NCC(O)N1C=CC(N)=NC1.

What is the InChIKey of 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is SGJTZHLNJDXBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-17(32-14-25(37)35-9-8-24(31)33-16-35)10-18-6-7-22-20(11-18)13-23(26(38)39)36(22)15-19-4-3-5-21(12-19)42(40,41)34(2)27(28,29)30/h3-9,11-13,17,25,32,37H,10,14-16H2,1-2H3,(H2,31,33)(H,38,39).

What are the key properties of 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid?

5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 608.64 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(4-amino-2H-pyrimidin-1-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-[methyl(trifluoromethyl)sulfamoyl]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).