[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate

C18H24N6O4 — CID 167155712

IUPAC[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)C[C@@H]1O
InChIInChI=1S/C18H24N6O4/c1-3-10(2)15(20)17(26)27-7-13-12(25)6-18(8-19,28-13)14-5-4-11-16(21)22-9-23-24(11)14/h4-5,9-10,12-13,15,25H,3,6-7,20H2,1-2H3,(H2,21,22,23)/t10?,12-,13+,15-,18-/m0/s1
InChIKeyXMOVXVPNVUBECC-RFQRJHDSSA-N
MW388.43 g/mol
LogP0.10
Rot. Bonds6

About [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate (PubChem CID 167155712) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
PubChem CID167155712
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Name[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)C[C@@H]1O
InChIInChI=1S/C18H24N6O4/c1-3-10(2)15(20)17(26)27-7-13-12(25)6-18(8-19,28-13)14-5-4-11-16(21)22-9-23-24(11)14/h4-5,9-10,12-13,15,25H,3,6-7,20H2,1-2H3,(H2,21,22,23)/t10?,12-,13+,15-,18-/m0/s1
InChIKeyXMOVXVPNVUBECC-RFQRJHDSSA-N
XLogP0.10
TPSA161.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate 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

5-[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxycarbonyloxy]pentanoic acid
CID 174111499
[(2R,3S,4S,6R)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxyoxan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170057944
[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-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid
CID 171071755
[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-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
[(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
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-cyclohexylpropanoate
CID 166531180
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate?
The IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate (CID 167155712) is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate is CCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate?
The InChIKey is XMOVXVPNVUBECC-RFQRJHDSSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-3-10(2)15(20)17(26)27-7-13-12(25)6-18(8-19,28-13)14-5-4-11-16(21)22-9-23-24(11)14/h4-5,9-10,12-13,15,25H,3,6-7,20H2,1-2H3,(H2,21,22,23)/t10?,12-,13+,15-,18-/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate?
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate has a molecular weight of 388.43 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 167155712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).