7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene

C24H25N7O4S — CID 145068557

About 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene

7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene (PubChem CID 145068557) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene.

Molecular Properties

• Compound Name: 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene
• PubChem CID: 145068557
• Molecular Formula: C24H25N7O4S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.17
• IUPAC Name: 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene
• SMILES: C#C.CC(=O)N1CCN(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C
• InChI: InChI=1S/C22H23N7O4S.C2H2/c1-13(30)28-8-7-27(21(31)22(28,2)3)17-9-14(5-6-18(17)34(4,32)33)16-10-15(11-23)19-20(24)25-12-26-29(16)19;1-2/h5-6,9-10,12H,7-8H2,1-4H3,(H2,24,25,26);1-2H
• InChIKey: JGWJBINSRBLVRF-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 154.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene?

The IUPAC name of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene (CID 145068557) is 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene.

What is the SMILES notation for 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene?

The canonical SMILES for 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene is C#C.CC(=O)N1CCN(c2cc(-c3cc(C#N)c4c(N)ncnn34)ccc2S(C)(=O)=O)C(=O)C1(C)C.

What is the InChIKey of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene?

The InChIKey is JGWJBINSRBLVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S.C2H2/c1-13(30)28-8-7-27(21(31)22(28,2)3)17-9-14(5-6-18(17)34(4,32)33)16-10-15(11-23)19-20(24)25-12-26-29(16)19;1-2/h5-6,9-10,12H,7-8H2,1-4H3,(H2,24,25,26);1-2H.

What are the key properties of 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene?

7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene has a molecular weight of 507.58 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile;acetylene is sourced from PubChem (CID 145068557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).