[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate

C16H15N5O6 — CID 169066172

IUPAC[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1C[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C16H15N5O6/c1-24-14(22)25-5-8-4-16(6-17,12-11(8)26-15(23)27-12)10-3-2-9-13(18)19-7-20-21(9)10/h2-3,7-8,11-12H,4-5H2,1H3,(H2,18,19,20)/t8-,11-,12-,16-/m1/s1
InChIKeyUFFUFBILHCBWFE-LKGUXBDMSA-N
MW373.33 g/mol
LogP0.78
Rot. Bonds3

About [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate

[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate (PubChem CID 169066172) has the molecular formula C16H15N5O6 and a molecular weight of 373.33 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate
PubChem CID169066172
Molecular FormulaC16H15N5O6
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1C[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C16H15N5O6/c1-24-14(22)25-5-8-4-16(6-17,12-11(8)26-15(23)27-12)10-3-2-9-13(18)19-7-20-21(9)10/h2-3,7-8,11-12H,4-5H2,1H3,(H2,18,19,20)/t8-,11-,12-,16-/m1/s1
InChIKeyUFFUFBILHCBWFE-LKGUXBDMSA-N
XLogP0.78
TPSA151.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate with MolForge

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Related Compounds

[(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate
CID 169066181
[(1R,2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methyl (3,3-difluorocyclobutyl)methyl carbonate
CID 169066166
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-ethylbutanoate
CID 171589333
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate
CID 170197109
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 170201372
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-2-phenylacetate
CID 171589472
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[(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 pent-1-en-2-yl carbonate
CID 169174281
5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid
CID 174111499

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate (CID 169066172) is [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate is COC(=O)OC[C@H]1C[C@@](C#N)(c2ccc3c(N)ncnn23)[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate?
The InChIKey is UFFUFBILHCBWFE-LKGUXBDMSA-N. The full InChI is InChI=1S/C16H15N5O6/c1-24-14(22)25-5-8-4-16(6-17,12-11(8)26-15(23)27-12)10-3-2-9-13(18)19-7-20-21(9)10/h2-3,7-8,11-12H,4-5H2,1H3,(H2,18,19,20)/t8-,11-,12-,16-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate?
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate has a molecular weight of 373.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate is sourced from PubChem (CID 169066172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).