(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile

C15H19N5O4 — CID 170107853

IUPAC(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile
SMILESCC(C)Nc1ncnn2c([C@]3(C#N)OC(CO)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C15H19N5O4/c1-8(2)19-14-9-3-4-11(20(9)18-7-17-14)15(6-16)13(23)12(22)10(5-21)24-15/h3-4,7-8,10,12-13,21-23H,5H2,1-2H3,(H,17,18,19)/t10?,12-,13-,15+/m1/s1
InChIKeyVOCPIHZGPBEPGA-PZRQGZHWSA-N
MW333.35 g/mol
LogP-0.62
Rot. Bonds4

About (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile

(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile (PubChem CID 170107853) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile
PubChem CID170107853
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile
SMILESCC(C)Nc1ncnn2c([C@]3(C#N)OC(CO)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C15H19N5O4/c1-8(2)19-14-9-3-4-11(20(9)18-7-17-14)15(6-16)13(23)12(22)10(5-21)24-15/h3-4,7-8,10,12-13,21-23H,5H2,1-2H3,(H,17,18,19)/t10?,12-,13-,15+/m1/s1
InChIKeyVOCPIHZGPBEPGA-PZRQGZHWSA-N
XLogP-0.62
TPSA135.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile 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,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 168841339
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate
CID 167257932
[(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
tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 166531511
[(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,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
pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 168841133
N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
CID 170107007
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate
CID 166530782
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 166530815

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile (CID 170107853) is (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile is CC(C)Nc1ncnn2c([C@]3(C#N)OC(CO)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile?
The InChIKey is VOCPIHZGPBEPGA-PZRQGZHWSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-8(2)19-14-9-3-4-11(20(9)18-7-17-14)15(6-16)13(23)12(22)10(5-21)24-15/h3-4,7-8,10,12-13,21-23H,5H2,1-2H3,(H,17,18,19)/t10?,12-,13-,15+/m1/s1.
What are the key properties of (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile?
(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile has a molecular weight of 333.35 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile is sourced from PubChem (CID 170107853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).