5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one

C26H33N7O3 — CID 155178818

IUPAC5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(Cc4ccc(=O)n(C)c4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H33N7O3/c1-17(16-36-3)29-26-27-12-24-22(10-23(33(24)30-26)19-5-7-21(34)8-6-19)20-11-28-32(15-20)14-18-4-9-25(35)31(2)13-18/h4,9-13,15,17,19,21,34H,5-8,14,16H2,1-3H3,(H,29,30)/t17-,19?,21?/m0/s1
InChIKeyIJVNNNYLIDNQSL-OCDPCBSRSA-N
MW491.60 g/mol
LogP2.81
Rot. Bonds8

About 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one

5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one (PubChem CID 155178818) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one
PubChem CID155178818
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(Cc4ccc(=O)n(C)c4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H33N7O3/c1-17(16-36-3)29-26-27-12-24-22(10-23(33(24)30-26)19-5-7-21(34)8-6-19)20-11-28-32(15-20)14-18-4-9-25(35)31(2)13-18/h4,9-13,15,17,19,21,34H,5-8,14,16H2,1-3H3,(H,29,30)/t17-,19?,21?/m0/s1
InChIKeyIJVNNNYLIDNQSL-OCDPCBSRSA-N
XLogP2.81
TPSA111.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

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-(oxetan-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178869
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-(1-methoxypropan-2-ylamino)-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544508
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]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178883
(3S,3aR,6R,6aR)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 155178858
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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158609380
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
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-methyl-4-pyridinyl)-2-[[(2S)-1-propan-2-yloxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 159243217
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one (CID 155178818) is 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one is COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4ccc(=O)n(C)c4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is IJVNNNYLIDNQSL-OCDPCBSRSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-17(16-36-3)29-26-27-12-24-22(10-23(33(24)30-26)19-5-7-21(34)8-6-19)20-11-28-32(15-20)14-18-4-9-25(35)31(2)13-18/h4,9-13,15,17,19,21,34H,5-8,14,16H2,1-3H3,(H,29,30)/t17-,19?,21?/m0/s1.
What are the key properties of 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one?
5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 491.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 155178818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).