[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate

C14H18N4O4 — CID 169174205

IUPAC[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@@H]1CC[C@](C)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C14H18N4O4/c1-14(6-5-9(22-14)7-21-13(19)20-2)11-4-3-10-12(15)16-8-17-18(10)11/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,17)/t9-,14+/m0/s1
InChIKeyXPWMRCJDVQOVJU-LKFCYVNXSA-N
MW306.32 g/mol
LogP1.49
Rot. Bonds3

About [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate (PubChem CID 169174205) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
PubChem CID169174205
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@@H]1CC[C@](C)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C14H18N4O4/c1-14(6-5-9(22-14)7-21-13(19)20-2)11-4-3-10-12(15)16-8-17-18(10)11/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,17)/t9-,14+/m0/s1
InChIKeyXPWMRCJDVQOVJU-LKFCYVNXSA-N
XLogP1.49
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166531291
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate
CID 166530816
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(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] cyclopentylmethyl carbonate
CID 170197137
[(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
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 167258638
[(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] cyclohexylmethyl carbonate
CID 170197741
[(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
[(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
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate?
The IUPAC name of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate (CID 169174205) is [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate is COC(=O)OC[C@@H]1CC[C@](C)(c2ccc3c(N)ncnn23)O1.
What is the InChIKey of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate?
The InChIKey is XPWMRCJDVQOVJU-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-14(6-5-9(22-14)7-21-13(19)20-2)11-4-3-10-12(15)16-8-17-18(10)11/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,17)/t9-,14+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate?
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate has a molecular weight of 306.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 169174205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).