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

C16H23BrN4O2 — CID 155164697

IUPAC4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])OCC(C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C16H23BrN4O2/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/h7-8,10-12,22H,3-6,9H2,1-2H3,(H,19,20)/i2D3
InChIKeyDONORSGRQOIUSQ-BMSJAHLVSA-N
MW386.31 g/mol
LogP2.96
Rot. Bonds6

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

4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155164697) has the molecular formula C16H23BrN4O2 and a molecular weight of 386.31 g/mol. Its IUPAC name is 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155164697
Molecular FormulaC16H23BrN4O2
Molecular Weight386.31 g/mol
Exact Mass385.12
IUPAC Name4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILES[2H]C([2H])([2H])OCC(C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C16H23BrN4O2/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/h7-8,10-12,22H,3-6,9H2,1-2H3,(H,19,20)/i2D3
InChIKeyDONORSGRQOIUSQ-BMSJAHLVSA-N
XLogP2.96
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 52.96
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-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138553737
4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
CID 138544368
4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158234481
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-[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
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
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-[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
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-[[(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155164697) is 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-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-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is [2H]C([2H])([2H])OCC(C)Nc1ncc2c(Br)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is DONORSGRQOIUSQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C16H23BrN4O2/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/h7-8,10-12,22H,3-6,9H2,1-2H3,(H,19,20)/i2D3.
What are the key properties of 4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 386.31 g/mol, XLogP of 2.96, 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-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155164697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).