1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea

C20H16BrN7O2 — CID 59232079

IUPAC1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
SMILESCC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(Br)n3)cc2)c2c(N)ncnn12
InChIInChI=1S/C20H16BrN7O2/c1-11(29)15-9-14(18-19(22)23-10-24-28(15)18)12-5-7-13(8-6-12)25-20(30)27-17-4-2-3-16(21)26-17/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27,30)
InChIKeyLKZMQVJLNZZAAT-UHFFFAOYSA-N
MW466.30 g/mol
LogP3.98
Rot. Bonds4

About 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea

1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea (PubChem CID 59232079) has the molecular formula C20H16BrN7O2 and a molecular weight of 466.30 g/mol. Its IUPAC name is 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
PubChem CID59232079
Molecular FormulaC20H16BrN7O2
Molecular Weight466.30 g/mol
Exact Mass465.05
IUPAC Name1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea
SMILESCC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(Br)n3)cc2)c2c(N)ncnn12
InChIInChI=1S/C20H16BrN7O2/c1-11(29)15-9-14(18-19(22)23-10-24-28(15)18)12-5-7-13(8-6-12)25-20(30)27-17-4-2-3-16(21)26-17/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27,30)
InChIKeyLKZMQVJLNZZAAT-UHFFFAOYSA-N
XLogP3.98
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxylic acid
CID 59231993
4-amino-N-(2,2-dimethylpropyl)-5-[4-[[6-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 162604491
1-(4-amino-5-phenylpyrrolo[2,1-f][1,2,4]triazin-7-yl)ethanone
CID 141191652
1-[4-(4-amino-7-formylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 59232186
1-[4-[4-amino-7-(2-bromoacetyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232168
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
ethyl 6-[[4-(4-amino-7-cyanopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)pyridine-2-carboxylate
CID 69327329
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea
CID 66827153
1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 87065257
N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 163659732
tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 150607583

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea?
The IUPAC name of 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea (CID 59232079) is 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea.
What is the SMILES notation for 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea?
The canonical SMILES for 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea is CC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(Br)n3)cc2)c2c(N)ncnn12.
What is the InChIKey of 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea?
The InChIKey is LKZMQVJLNZZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN7O2/c1-11(29)15-9-14(18-19(22)23-10-24-28(15)18)12-5-7-13(8-6-12)25-20(30)27-17-4-2-3-16(21)26-17/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27,30).
What are the key properties of 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea?
1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea has a molecular weight of 466.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-acetyl-4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(6-bromo-2-pyridinyl)urea is sourced from PubChem (CID 59232079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).