[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate

C19H21N5O5 — CID 167006354

IUPAC[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@]123
InChIInChI=1S/C19H21N5O5/c1-9(2)15(25)26-12-13-19(12)16(28-17(3,4)29-19)18(7-20,27-13)11-6-5-10-14(21)22-8-23-24(10)11/h5-6,8-9,12-13,16H,1-4H3,(H2,21,22,23)/t12?,13-,16+,18+,19-/m1/s1
InChIKeySIMPDPLGDGLVMD-VHPZVFBOSA-N
MW399.41 g/mol
LogP0.90
Rot. Bonds3

About [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate

[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate (PubChem CID 167006354) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate
PubChem CID167006354
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@]123
InChIInChI=1S/C19H21N5O5/c1-9(2)15(25)26-12-13-19(12)16(28-17(3,4)29-19)18(7-20,27-13)11-6-5-10-14(21)22-8-23-24(10)11/h5-6,8-9,12-13,16H,1-4H3,(H2,21,22,23)/t12?,13-,16+,18+,19-/m1/s1
InChIKeySIMPDPLGDGLVMD-VHPZVFBOSA-N
XLogP0.90
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 171441600
[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]-dideuteriomethyl] 2-methylpropanoate
CID 168841365
[(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
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 166808306
[(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,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
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 177305140
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 167257905
[(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 hexanoate
CID 162741410
(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 51034327
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate?
The IUPAC name of [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate (CID 167006354) is [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@]123.
What is the InChIKey of [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate?
The InChIKey is SIMPDPLGDGLVMD-VHPZVFBOSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-9(2)15(25)26-12-13-19(12)16(28-17(3,4)29-19)18(7-20,27-13)11-6-5-10-14(21)22-8-23-24(10)11/h5-6,8-9,12-13,16H,1-4H3,(H2,21,22,23)/t12?,13-,16+,18+,19-/m1/s1.
What are the key properties of [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate?
[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate has a molecular weight of 399.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 167006354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).