[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate

C20H28N4O6 — CID 170056368

IUPAC[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]3O)ccc12
InChIInChI=1S/C20H28N4O6/c1-5-6-15(26)23-18-12-7-8-14(24(12)22-10-21-18)20(4)17(27)16(13(9-25)30-20)29-19(28)11(2)3/h7-8,10-11,13,16-17,25,27H,5-6,9H2,1-4H3,(H,21,22,23,26)/t13-,16-,17-,20+/m1/s1
InChIKeyFZMXIQPXWKJLHR-RKURPORMSA-N
MW420.47 g/mol
LogP1.00
Rot. Bonds7

About [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 170056368) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID170056368
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]3O)ccc12
InChIInChI=1S/C20H28N4O6/c1-5-6-15(26)23-18-12-7-8-14(24(12)22-10-21-18)20(4)17(27)16(13(9-25)30-20)29-19(28)11(2)3/h7-8,10-11,13,16-17,25,27H,5-6,9H2,1-4H3,(H,21,22,23,26)/t13-,16-,17-,20+/m1/s1
InChIKeyFZMXIQPXWKJLHR-RKURPORMSA-N
XLogP1.00
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate
CID 170056350
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(1-aminocyclohexyl)acetate
CID 170057281
N-[7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(1-hydroxy-2-phenylethoxy)methyl]-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide
CID 167257733
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744
[(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 170197119
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170057348
[(1R,3R,4R,5S)-3-cyano-3-[4-(hexanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] 2-methylpropanoate
CID 170288103
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5S)-5-[4-(2,2-dimethylpropanoyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-5-methyl-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170057331
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167334662

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate (CID 170056368) is [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate is CCCC(=O)Nc1ncnn2c([C@]3(C)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is FZMXIQPXWKJLHR-RKURPORMSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-5-6-15(26)23-18-12-7-8-14(24(12)22-10-21-18)20(4)17(27)16(13(9-25)30-20)29-19(28)11(2)3/h7-8,10-11,13,16-17,25,27H,5-6,9H2,1-4H3,(H,21,22,23,26)/t13-,16-,17-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate?
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 170056368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).