1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea

C21H18BrFN6O — CID 174511006

IUPAC1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
SMILESCCc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C21H18BrFN6O/c1-2-12-10-29-19(20(24)25-11-26-29)18(12)13-3-6-15(7-4-13)27-21(30)28-17-8-5-14(22)9-16(17)23/h3-11H,2H2,1H3,(H2,24,25,26)(H2,27,28,30)
InChIKeySPIRMXCQGUDVNH-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.09
Rot. Bonds4

About 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea

1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea (PubChem CID 174511006) has the molecular formula C21H18BrFN6O and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
PubChem CID174511006
Molecular FormulaC21H18BrFN6O
Molecular Weight469.32 g/mol
Exact Mass468.07
IUPAC Name1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea
SMILESCCc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Br)cc2F)cc1
InChIInChI=1S/C21H18BrFN6O/c1-2-12-10-29-19(20(24)25-11-26-29)18(12)13-3-6-15(7-4-13)27-21(30)28-17-8-5-14(22)9-16(17)23/h3-11H,2H2,1H3,(H2,24,25,26)(H2,27,28,30)
InChIKeySPIRMXCQGUDVNH-UHFFFAOYSA-N
XLogP5.09
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 174524934
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(2-propan-2-ylphenyl)urea
CID 174511106
4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 90392175
4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 69387843
1-(4-bromo-2-fluorophenyl)-3-[4-[(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 50823289
1-(4-bromo-2-fluorophenyl)-3-(4-chlorophenyl)urea
CID 897820
4-amino-N-[1-(dimethylamino)-2-methylpropan-2-yl]-5-[4-[[2-(iodomethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 89334210
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
1-(4-bromo-2-fluorophenyl)-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea
CID 71295802
1-[4-(4-amino-6-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea
CID 150398039
1-(3-aminophenyl)-3-(4-bromo-2-fluorophenyl)urea
CID 29283371
ethyl 4-amino-5-[3-chloro-4-[(6-methyl-2-pyridinyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 66786237

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea (CID 174511006) is 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea is CCc1cn2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea?
The InChIKey is SPIRMXCQGUDVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN6O/c1-2-12-10-29-19(20(24)25-11-26-29)18(12)13-3-6-15(7-4-13)27-21(30)28-17-8-5-14(22)9-16(17)23/h3-11H,2H2,1H3,(H2,24,25,26)(H2,27,28,30).
What are the key properties of 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea?
1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea has a molecular weight of 469.32 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-(4-bromo-2-fluorophenyl)urea is sourced from PubChem (CID 174511006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).