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

C24H25N7O2S — CID 130363527

IUPAC4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C24H25N7O2S/c1-14-26-12-20(34-14)18-11-19(31-21(18)22(25)27-13-28-31)16-6-5-7-17(10-16)29-8-9-30(15(2)32)24(3,4)23(29)33/h5-7,10-13H,8-9H2,1-4H3,(H2,25,27,28)
InChIKeyCBWPTTRUAZHEAA-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.38
Rot. Bonds3

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

4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363527) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363527
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4cnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C24H25N7O2S/c1-14-26-12-20(34-14)18-11-19(31-21(18)22(25)27-13-28-31)16-6-5-7-17(10-16)29-8-9-30(15(2)32)24(3,4)23(29)33/h5-7,10-13H,8-9H2,1-4H3,(H2,25,27,28)
InChIKeyCBWPTTRUAZHEAA-UHFFFAOYSA-N
XLogP3.38
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-acetyl-1-[3-[4-amino-5-[2-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 158688540
4-acetyl-1-[3-[4-amino-5-(1-pyridazin-3-ylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
CID 130362943
1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
CID 145068535
1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-(3-hydroxy-3-methylbutanoyl)-3,3-dimethylpiperazin-2-one
CID 130362965
4-acetyl-1-[5-[4-amino-5-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363124
7-[3-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-methylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363530
4-acetyl-1-[5-[4-amino-5-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
CID 130363267
4-acetyl-1-[5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 145068288
4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylphenyl]-3,3-dimethylpiperazin-2-one
CID 130363315
4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one
CID 145068608
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3-dimethylpiperazin-2-one
CID 130363412
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(difluoromethyl)phenyl]-3,3-dimethylpiperazin-2-one
CID 130362962

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363527) is 4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(-c4cnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is CBWPTTRUAZHEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-14-26-12-20(34-14)18-11-19(31-21(18)22(25)27-13-28-31)16-6-5-7-17(10-16)29-8-9-30(15(2)32)24(3,4)23(29)33/h5-7,10-13H,8-9H2,1-4H3,(H2,25,27,28).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 475.58 g/mol, XLogP of 3.38, 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-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).