5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid

C26H29F3N6O5S — CID 54330108

About 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 54330108) has the molecular formula C26H29F3N6O5S and a molecular weight of 594.62 g/mol. Its IUPAC name is 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 54330108
• Molecular Formula: C26H29F3N6O5S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.19
• IUPAC Name: 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
• SMILES: CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)N1C=NC(N)=CC1
• InChI: InChI=1S/C26H29F3N6O5S/c1-16(31-13-24(36)34-8-7-23(30)32-15-34)9-17-5-6-21-19(10-17)12-22(25(37)38)35(21)14-18-3-2-4-20(11-18)33-41(39,40)26(27,28)29/h2-7,10-12,15-16,24,31,33,36H,8-9,13-14,30H2,1H3,(H,37,38)
• InChIKey: SXSUOYDGHGELON-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 162.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid (CID 54330108) is 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)N1C=NC(N)=CC1.

What is the InChIKey of 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is SXSUOYDGHGELON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O5S/c1-16(31-13-24(36)34-8-7-23(30)32-15-34)9-17-5-6-21-19(10-17)12-22(25(37)38)35(21)14-18-3-2-4-20(11-18)33-41(39,40)26(27,28)29/h2-7,10-12,15-16,24,31,33,36H,8-9,13-14,30H2,1H3,(H,37,38).

What are the key properties of 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?

5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 594.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-(6-amino-4H-pyrimidin-3-yl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 54330108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).