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

C26H30N8O2 — CID 158688540

IUPAC4-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
SMILES[2H]C([2H])([2H])C([2H])(C)n1nccc1-c1cc(-c2cccc(N3CCN(C(C)=O)C(C)(C)C3=O)c2)n2ncnc(N)c12
InChIInChI=1S/C26H30N8O2/c1-16(2)33-21(9-10-29-33)20-14-22(34-23(20)24(27)28-15-30-34)18-7-6-8-19(13-18)31-11-12-32(17(3)35)26(4,5)25(31)36/h6-10,13-16H,11-12H2,1-5H3,(H2,27,28,30)/i1D3,16D
InChIKeyIGAXHBKTZPFLLK-KFHHUZHISA-N
MW490.60 g/mol
LogP3.40
Rot. Bonds5

About 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

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 (PubChem CID 158688540) has the molecular formula C26H30N8O2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158688540
Molecular FormulaC26H30N8O2
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name4-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
SMILES[2H]C([2H])([2H])C([2H])(C)n1nccc1-c1cc(-c2cccc(N3CCN(C(C)=O)C(C)(C)C3=O)c2)n2ncnc(N)c12
InChIInChI=1S/C26H30N8O2/c1-16(2)33-21(9-10-29-33)20-14-22(34-23(20)24(27)28-15-30-34)18-7-6-8-19(13-18)31-11-12-32(17(3)35)26(4,5)25(31)36/h6-10,13-16H,11-12H2,1-5H3,(H2,27,28,30)/i1D3,16D
InChIKeyIGAXHBKTZPFLLK-KFHHUZHISA-N
XLogP3.40
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 130363087
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
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
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
1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 130363679
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C([2H])(C)n1nccc1-c1cc(-c2cccc(N3CCN(C(C)=O)C(C)(C)C3=O)c2)n2ncnc(N)c12.
What is the InChIKey of 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?
The InChIKey is IGAXHBKTZPFLLK-KFHHUZHISA-N. The full InChI is InChI=1S/C26H30N8O2/c1-16(2)33-21(9-10-29-33)20-14-22(34-23(20)24(27)28-15-30-34)18-7-6-8-19(13-18)31-11-12-32(17(3)35)26(4,5)25(31)36/h6-10,13-16H,11-12H2,1-5H3,(H2,27,28,30)/i1D3,16D.
What are the key properties of 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?
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 has a molecular weight of 490.60 g/mol, XLogP of 3.40, 5 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-(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 is sourced from PubChem (CID 158688540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).