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

C23H24N8O2S — CID 130363201

IUPAC4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C23H24N8O2S/c1-13-27-28-21(34-13)17-11-18(31-19(17)20(24)25-12-26-31)15-6-5-7-16(10-15)29-8-9-30(14(2)32)23(3,4)22(29)33/h5-7,10-12H,8-9H2,1-4H3,(H2,24,25,26)
InChIKeyPZSHUFVSJWQTSD-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.78
Rot. Bonds3

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

4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363201) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363201
Molecular FormulaC23H24N8O2S
Molecular Weight476.57 g/mol
Exact Mass476.17
IUPAC Name4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C23H24N8O2S/c1-13-27-28-21(34-13)17-11-18(31-19(17)20(24)25-12-26-31)15-6-5-7-16(10-15)29-8-9-30(14(2)32)23(3,4)22(29)33/h5-7,10-12H,8-9H2,1-4H3,(H2,24,25,26)
InChIKeyPZSHUFVSJWQTSD-UHFFFAOYSA-N
XLogP2.78
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PI3Kdelta-IN-1
CID 132220479
4-Acetyl-1-(3-{4-Amino-5-[1-(2,2,2-Trifluoroethyl)-1h-Pyrazol-5-Yl]pyrrolo[2,1-F][1,2,4]triazin-7-Yl}phenyl)-3,3-Dimethylpiperazin-2-One
CID 127053611
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 132209868
1-[(2S,6R)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 130363443
1-[(3S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3-methylpiperazin-1-yl]ethanone
CID 132209957
4-Acetyl-1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 132210082
US9737542, Example 9
CID 118008699
1-[4-[3-[4-Amino-5-(2-cyclopropylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 130363065
US10214537, Example 659
CID 130363066
US10214537, Example 412
CID 130363101
US10214537, Example 573
CID 130363129
US10214537, Example 600
CID 130363145

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363201) is 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is PZSHUFVSJWQTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c1-13-27-28-21(34-13)17-11-18(31-19(17)20(24)25-12-26-31)15-6-5-7-16(10-15)29-8-9-30(14(2)32)23(3,4)22(29)33/h5-7,10-12H,8-9H2,1-4H3,(H2,24,25,26).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 476.57 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).