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

C17H25BrN4O2 — CID 138553737

IUPAC4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCCC(C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C17H25BrN4O2/c1-11(7-8-24-2)20-17-19-10-16-14(18)9-15(22(16)21-17)12-3-5-13(23)6-4-12/h9-13,23H,3-8H2,1-2H3,(H,20,21)
InChIKeyGXUXRUKGSGKJIR-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.35
Rot. Bonds6

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

4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138553737) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138553737
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC Name4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCCC(C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C17H25BrN4O2/c1-11(7-8-24-2)20-17-19-10-16-14(18)9-15(22(16)21-17)12-3-5-13(23)6-4-12/h9-13,23H,3-8H2,1-2H3,(H,20,21)
InChIKeyGXUXRUKGSGKJIR-UHFFFAOYSA-N
XLogP3.35
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
CID 138544368
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178586
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
4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158549649
4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544222
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
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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158609380
4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158904896
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 138553737) is 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COCCC(C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is GXUXRUKGSGKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c1-11(7-8-24-2)20-17-19-10-16-14(18)9-15(22(16)21-17)12-3-5-13(23)6-4-12/h9-13,23H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 397.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138553737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).