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

C22H24N8O2S — CID 56678647

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide (PubChem CID 56678647) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide
• PubChem CID: 56678647
• Molecular Formula: C22H24N8O2S
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.17
• IUPAC Name: N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C22H24N8O2S/c1-15-13-19(27-26-15)24-21-18-3-2-8-30(18)28-22(25-21)33-17-6-4-16(5-7-17)23-20(31)14-29-9-11-32-12-10-29/h2-8,13H,9-12,14H2,1H3,(H,23,31)(H2,24,25,26,27,28)
• InChIKey: UFATYBRKMMRKGA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide (CID 56678647) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide.

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

The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)nn3cccc23)n[nH]1.

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

The InChIKey is UFATYBRKMMRKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-15-13-19(27-26-15)24-21-18-3-2-8-30(18)28-22(25-21)33-17-6-4-16(5-7-17)23-20(31)14-29-9-11-32-12-10-29/h2-8,13H,9-12,14H2,1H3,(H,23,31)(H2,24,25,26,27,28).

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide has a molecular weight of 464.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 56678647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).