4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

C26H30N8O4S — CID 130363196

About 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363196) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363196
• Molecular Formula: C26H30N8O4S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(S(=O)(=O)C(C)C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C
• InChI: InChI=1S/C26H30N8O4S/c1-16(2)39(37,38)33-14-19(13-29-33)21-12-22(34-23(21)24(27)28-15-30-34)18-7-6-8-20(11-18)31-9-10-32(17(3)35)26(4,5)25(31)36/h6-8,11-16H,9-10H2,1-5H3,(H2,27,28,30)
• InChIKey: VIGDHPKUOAWMQW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363196) is 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4cnn(S(=O)(=O)C(C)C)c4)c4c(N)ncnn34)c2)C(=O)C1(C)C.

What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is VIGDHPKUOAWMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-16(2)39(37,38)33-14-19(13-29-33)21-12-22(34-23(21)24(27)28-15-30-34)18-7-6-8-20(11-18)31-9-10-32(17(3)35)26(4,5)25(31)36/h6-8,11-16H,9-10H2,1-5H3,(H2,27,28,30).

What are the key properties of 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?

4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 550.65 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[3-[4-amino-5-(1-propan-2-ylsulfonylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).