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

C30H30N8O2 — CID 130363679

IUPAC1-[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
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)c2ccccc21
InChIInChI=1S/C30H30N8O2/c1-20(39)35-13-14-36(27-8-3-2-7-26(27)35)23-6-4-5-21(17-23)28-18-24(29-30(31)32-19-34-38(28)29)25-9-12-33-37(25)22-10-15-40-16-11-22/h2-9,12,17-19,22H,10-11,13-16H2,1H3,(H2,31,32,34)
InChIKeyDWUDZWYGSJLWIP-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.70
Rot. Bonds4

About 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

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 (PubChem CID 130363679) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID130363679
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name1-[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
SMILESCC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)c2ccccc21
InChIInChI=1S/C30H30N8O2/c1-20(39)35-13-14-36(27-8-3-2-7-26(27)35)23-6-4-5-21(17-23)28-18-24(29-30(31)32-19-34-38(28)29)25-9-12-33-37(25)22-10-15-40-16-11-22/h2-9,12,17-19,22H,10-11,13-16H2,1H3,(H2,31,32,34)
InChIKeyDWUDZWYGSJLWIP-UHFFFAOYSA-N
XLogP4.70
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-methylpiperidin-4-ol
CID 130363752
methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate
CID 130363304
3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
CID 130363579
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one
CID 130363714
1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone
CID 130363630
7-(2-chloro-4-pyridinyl)-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363169
N-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperidin-4-yl]-N-methyl-2-pyrazin-2-ylacetamide
CID 130363365
3-[2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
CID 130363398
7-[3-(2-morpholin-4-ylpropyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363578
[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 130362986
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
CID 158623082
1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one
CID 130363517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is DWUDZWYGSJLWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-20(39)35-13-14-36(27-8-3-2-7-26(27)35)23-6-4-5-21(17-23)28-18-24(29-30(31)32-19-34-38(28)29)25-9-12-33-37(25)22-10-15-40-16-11-22/h2-9,12,17-19,22H,10-11,13-16H2,1H3,(H2,31,32,34).
What are the key properties of 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?
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 has a molecular weight of 534.62 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130363679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).