[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate

C21H26N6O6 — CID 177255097

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate
SMILESCN1C2CCC1CC(OC(=O)OC[C@H]1O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]1O)C2
InChIInChI=1S/C21H26N6O6/c1-26-11-2-3-12(26)7-13(6-11)32-20(30)31-8-15-17(28)18(29)21(9-22,33-15)16-5-4-14-19(23)24-10-25-27(14)16/h4-5,10-13,15,17-18,28-29H,2-3,6-8H2,1H3,(H2,23,24,25)/t11?,12?,13?,15-,17-,18-,21+/m1/s1
InChIKeyIELDNOWBTRNGAW-XRLZUEFSSA-N
MW458.48 g/mol
LogP-0.07
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate (PubChem CID 177255097) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate
PubChem CID177255097
Molecular FormulaC21H26N6O6
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate
SMILESCN1C2CCC1CC(OC(=O)OC[C@H]1O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]1O)C2
InChIInChI=1S/C21H26N6O6/c1-26-11-2-3-12(26)7-13(6-11)32-20(30)31-8-15-17(28)18(29)21(9-22,33-15)16-5-4-14-19(23)24-10-25-27(14)16/h4-5,10-13,15,17-18,28-29H,2-3,6-8H2,1H3,(H2,23,24,25)/t11?,12?,13?,15-,17-,18-,21+/m1/s1
InChIKeyIELDNOWBTRNGAW-XRLZUEFSSA-N
XLogP-0.07
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (1-methylcycloheptyl) carbonate
CID 169042913
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-cyclohexylpropanoate
CID 166531180
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 170229753
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pent-1-en-2-yl carbonate
CID 169174281
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1,1-dioxothian-4-yl)acetate
CID 166530733
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(3-aminocyclopentyl)acetate
CID 171753894
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-fluoroprop-2-enoate
CID 171753867
cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate
CID 169043012
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate (CID 177255097) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate is CN1C2CCC1CC(OC(=O)OC[C@H]1O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]1O)C2.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate?
The InChIKey is IELDNOWBTRNGAW-XRLZUEFSSA-N. The full InChI is InChI=1S/C21H26N6O6/c1-26-11-2-3-12(26)7-13(6-11)32-20(30)31-8-15-17(28)18(29)21(9-22,33-15)16-5-4-14-19(23)24-10-25-27(14)16/h4-5,10-13,15,17-18,28-29H,2-3,6-8H2,1H3,(H2,23,24,25)/t11?,12?,13?,15-,17-,18-,21+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate has a molecular weight of 458.48 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate is sourced from PubChem (CID 177255097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).