2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide

C28H32N8O2 — CID 71141536

IUPAC2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide
SMILESCCOC(CN(C)CC(=O)NC)c1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C28H32N8O2/c1-4-38-25(16-34(3)17-26(37)30-2)24-13-22(27-28(29)31-18-32-36(24)27)20-10-11-21-15-35(33-23(21)12-20)14-19-8-6-5-7-9-19/h5-13,15,18,25H,4,14,16-17H2,1-3H3,(H,30,37)(H2,29,31,32)
InChIKeySJQSZUMPHGSBGP-UHFFFAOYSA-N
MW512.62 g/mol
LogP3.13
Rot. Bonds10

About 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide

2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide (PubChem CID 71141536) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide
PubChem CID71141536
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide
SMILESCCOC(CN(C)CC(=O)NC)c1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12
InChIInChI=1S/C28H32N8O2/c1-4-38-25(16-34(3)17-26(37)30-2)24-13-22(27-28(29)31-18-32-36(24)27)20-10-11-21-15-35(33-23(21)12-20)14-19-8-6-5-7-9-19/h5-13,15,18,25H,4,14,16-17H2,1-3H3,(H,30,37)(H2,29,31,32)
InChIKeySJQSZUMPHGSBGP-UHFFFAOYSA-N
XLogP3.13
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-1-(aminomethyl)-N-ethylcyclopropane-1-carboxamide
CID 71194420
3-[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-1,1-dimethylurea
CID 71134455
1-[3-[[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]azetidin-1-yl]-2-(dimethylamino)ethanone
CID 58529925
2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
CID 58529721
[[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methylamino]-methylsulfanium
CID 143458870
4-amino-5-(2-benzylindazol-6-yl)-7-[3-[(dimethylsulfamoylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
CID 71141542
1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-(dimethylamino)propan-1-one
CID 58529810
N-[[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]formamide
CID 89307905
tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529337
5-(2-benzylindazol-6-yl)-7-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529336
5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529351
4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxy-3-methylcyclohexa-1,5-dien-1-ol
CID 143458877

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide (CID 71141536) is 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide is CCOC(CN(C)CC(=O)NC)c1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12.
What is the InChIKey of 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide?
The InChIKey is SJQSZUMPHGSBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-4-38-25(16-34(3)17-26(37)30-2)24-13-22(27-28(29)31-18-32-36(24)27)20-10-11-21-15-35(33-23(21)12-20)14-19-8-6-5-7-9-19/h5-13,15,18,25H,4,14,16-17H2,1-3H3,(H,30,37)(H2,29,31,32).
What are the key properties of 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide?
2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide has a molecular weight of 512.62 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethoxyethyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 71141536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).