[(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

C22H33N5O5 — CID 166531291

IUPAC[(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CC[C@](C)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C22H33N5O5/c1-13(2)17(26-20(29)32-21(3,4)5)19(28)30-11-14-9-10-22(6,31-14)16-8-7-15-18(23)24-12-25-27(15)16/h7-8,12-14,17H,9-11H2,1-6H3,(H,26,29)(H2,23,24,25)/t14-,17-,22+/m0/s1
InChIKeyUUUSSKQLJDOTKF-ICSGCJEQSA-N
MW447.54 g/mol
LogP2.80
Rot. Bonds6

About [(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

[(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 (PubChem CID 166531291) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(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
PubChem CID166531291
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Name[(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1CC[C@](C)(c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C22H33N5O5/c1-13(2)17(26-20(29)32-21(3,4)5)19(28)30-11-14-9-10-22(6,31-14)16-8-7-15-18(23)24-12-25-27(15)16/h7-8,12-14,17H,9-11H2,1-6H3,(H,26,29)(H2,23,24,25)/t14-,17-,22+/m0/s1
InChIKeyUUUSSKQLJDOTKF-ICSGCJEQSA-N
XLogP2.80
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[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
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-propanoyloxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530845
tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 166531311
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171807940
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
[(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
[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate
CID 166530816
[(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
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914480
[(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

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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(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) is [(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.
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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(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 is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is UUUSSKQLJDOTKF-ICSGCJEQSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-13(2)17(26-20(29)32-21(3,4)5)19(28)30-11-14-9-10-22(6,31-14)16-8-7-15-18(23)24-12-25-27(15)16/h7-8,12-14,17H,9-11H2,1-6H3,(H,26,29)(H2,23,24,25)/t14-,17-,22+/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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(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 has a molecular weight of 447.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 166531291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).