2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C21H24N8O2S — CID 53340807

About 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 53340807) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 53340807
• Molecular Formula: C21H24N8O2S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.17
• IUPAC Name: 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)CCO)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C21H24N8O2S/c1-14-12-18(26-25-14)23-20-17-4-3-9-29(17)27-21(24-20)32-16-7-5-15(6-8-16)22-19(31)13-28(2)10-11-30/h3-9,12,30H,10-11,13H2,1-2H3,(H,22,31)(H2,23,24,25,26,27)
• InChIKey: SKMOZZPHMHDISL-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 123.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 53340807) is 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN(C)CCO)cc3)nn3cccc23)n[nH]1.

What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is SKMOZZPHMHDISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-14-12-18(26-25-14)23-20-17-4-3-9-29(17)27-21(24-20)32-16-7-5-15(6-8-16)22-19(31)13-28(2)10-11-30/h3-9,12,30H,10-11,13H2,1-2H3,(H,22,31)(H2,23,24,25,26,27).

What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?

2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxyethyl(methyl)amino]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 53340807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).