[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

C18H24N4O6 — CID 169174127

IUPAC[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
SMILESCOC1O[C@H]2[C@@H](O1)[C@](C)(c1ccc3c(N)ncnn13)O[C@@H]2COC(=O)C(C)C
InChIInChI=1S/C18H24N4O6/c1-9(2)16(23)25-7-11-13-14(27-17(24-4)26-13)18(3,28-11)12-6-5-10-15(19)20-8-21-22(10)12/h5-6,8-9,11,13-14,17H,7H2,1-4H3,(H2,19,20,21)/t11-,13-,14-,17?,18+/m1/s1
InChIKeyYCOIVFFVLJFGFZ-XLNGAAJASA-N
MW392.41 g/mol
LogP0.84
Rot. Bonds5

About [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate (PubChem CID 169174127) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
PubChem CID169174127
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
SMILESCOC1O[C@H]2[C@@H](O1)[C@](C)(c1ccc3c(N)ncnn13)O[C@@H]2COC(=O)C(C)C
InChIInChI=1S/C18H24N4O6/c1-9(2)16(23)25-7-11-13-14(27-17(24-4)26-13)18(3,28-11)12-6-5-10-15(19)20-8-21-22(10)12/h5-6,8-9,11,13-14,17H,7H2,1-4H3,(H2,19,20,21)/t11-,13-,14-,17?,18+/m1/s1
InChIKeyYCOIVFFVLJFGFZ-XLNGAAJASA-N
XLogP0.84
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 170194596
[(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,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate
CID 168915206
[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167006299
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
CID 167081646
[(1R,3S,4R,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2-ethylbutanoate
CID 174263502
[(2R,3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropyl carbonate
CID 169175123
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;acetonitrile;[(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-methylpropanoate;2-methylpropanoyl 2-methylpropanoate;hydrochloride
CID 163726528
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-cyclohexylpropanoate
CID 166531076

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate (CID 169174127) is [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate is COC1O[C@H]2[C@@H](O1)[C@](C)(c1ccc3c(N)ncnn13)O[C@@H]2COC(=O)C(C)C.
What is the InChIKey of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?
The InChIKey is YCOIVFFVLJFGFZ-XLNGAAJASA-N. The full InChI is InChI=1S/C18H24N4O6/c1-9(2)16(23)25-7-11-13-14(27-17(24-4)26-13)18(3,28-11)12-6-5-10-15(19)20-8-21-22(10)12/h5-6,8-9,11,13-14,17H,7H2,1-4H3,(H2,19,20,21)/t11-,13-,14-,17?,18+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate has a molecular weight of 392.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 169174127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).