4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one

C16H21BrN4O2 — CID 138544368

IUPAC4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
SMILESCOCC(C)Nc1ncc2c(Br)cc(C3CCC(=O)CC3)n2n1
InChIInChI=1S/C16H21BrN4O2/c1-10(9-23-2)19-16-18-8-15-13(17)7-14(21(15)20-16)11-3-5-12(22)6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyHXHLCWUIRIQABT-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.17
Rot. Bonds5

About 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one

4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one (PubChem CID 138544368) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
PubChem CID138544368
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
SMILESCOCC(C)Nc1ncc2c(Br)cc(C3CCC(=O)CC3)n2n1
InChIInChI=1S/C16H21BrN4O2/c1-10(9-23-2)19-16-18-8-15-13(17)7-14(21(15)20-16)11-3-5-12(22)6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyHXHLCWUIRIQABT-UHFFFAOYSA-N
XLogP3.17
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544402
4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155164697
4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138553737
1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone
CID 161207289
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]pyrrolidin-2-one
CID 159221125
magnesium;5-bromo-7-(1,4-dioxaspiro[4.5]decan-8-yl)-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazine;4-[5-bromo-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one;bis(4-[5-bromo-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol);4-(5-bromo-2-methylsulfonylpyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;carbanide;(2S)-1-methoxypropan-2-amine;bis(4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-methylcyclohexan-1-ol);bromide;hydrochloride
CID 159366780
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178659
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 156683822
[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 161125756
5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide
CID 157433100
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-N-methylacetamide
CID 155178768
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(trimethylsilylmethyl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 142557047

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
The IUPAC name of 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one (CID 138544368) is 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
The canonical SMILES for 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one is COCC(C)Nc1ncc2c(Br)cc(C3CCC(=O)CC3)n2n1.
What is the InChIKey of 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
The InChIKey is HXHLCWUIRIQABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-10(9-23-2)19-16-18-8-15-13(17)7-14(21(15)20-16)11-3-5-12(22)6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one?
4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one has a molecular weight of 381.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one is sourced from PubChem (CID 138544368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).