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

C23H23N7O2S — CID 130363616

IUPAC4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cscn4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C23H23N7O2S/c1-14(31)29-8-7-28(22(32)23(29,2)3)16-6-4-5-15(9-16)19-10-17(18-11-33-13-26-18)20-21(24)25-12-27-30(19)20/h4-6,9-13H,7-8H2,1-3H3,(H2,24,25,27)
InChIKeyGGJRQTMZUKEDHQ-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.08
Rot. Bonds3

About 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-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-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363616) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363616
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cscn4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C23H23N7O2S/c1-14(31)29-8-7-28(22(32)23(29,2)3)16-6-4-5-15(9-16)19-10-17(18-11-33-13-26-18)20-21(24)25-12-27-30(19)20/h4-6,9-13H,7-8H2,1-3H3,(H2,24,25,27)
InChIKeyGGJRQTMZUKEDHQ-UHFFFAOYSA-N
XLogP3.08
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-4-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

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-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-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363616) is 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4cscn4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is GGJRQTMZUKEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-14(31)29-8-7-28(22(32)23(29,2)3)16-6-4-5-15(9-16)19-10-17(18-11-33-13-26-18)20-21(24)25-12-27-30(19)20/h4-6,9-13H,7-8H2,1-3H3,(H2,24,25,27).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-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-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 461.55 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(1,3-thiazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).