[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate

C19H23N5O3 — CID 169174649

IUPAC[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
SMILESCC1(C)CC(C(=O)OC[C@]2(C#N)CC[C@H](c3ccc4c(N)ncnn34)O2)C1
InChIInChI=1S/C19H23N5O3/c1-18(2)7-12(8-18)17(25)26-10-19(9-20)6-5-15(27-19)13-3-4-14-16(21)22-11-23-24(13)14/h3-4,11-12,15H,5-8,10H2,1-2H3,(H2,21,22,23)/t15-,19-/m1/s1
InChIKeyGUHKXBHQVFFUAA-DNVCBOLYSA-N
MW369.43 g/mol
LogP2.40
Rot. Bonds4

About [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate

[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate (PubChem CID 169174649) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
PubChem CID169174649
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
SMILESCC1(C)CC(C(=O)OC[C@]2(C#N)CC[C@H](c3ccc4c(N)ncnn34)O2)C1
InChIInChI=1S/C19H23N5O3/c1-18(2)7-12(8-18)17(25)26-10-19(9-20)6-5-15(27-19)13-3-4-14-16(21)22-11-23-24(13)14/h3-4,11-12,15H,5-8,10H2,1-2H3,(H2,21,22,23)/t15-,19-/m1/s1
InChIKeyGUHKXBHQVFFUAA-DNVCBOLYSA-N
XLogP2.40
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate with MolForge

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 169174945
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
CID 167478119
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate
CID 169174451
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
CID 169174604
CID 169174604
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 169174473
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
CID 166740422
(Z)-2-aminobut-2-en-1-ol;[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3-octadecoxypropyl hydrogen phosphate
CID 167477946

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate?
The IUPAC name of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate (CID 169174649) is [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate is CC1(C)CC(C(=O)OC[C@]2(C#N)CC[C@H](c3ccc4c(N)ncnn34)O2)C1.
What is the InChIKey of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate?
The InChIKey is GUHKXBHQVFFUAA-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-18(2)7-12(8-18)17(25)26-10-19(9-20)6-5-15(27-19)13-3-4-14-16(21)22-11-23-24(13)14/h3-4,11-12,15H,5-8,10H2,1-2H3,(H2,21,22,23)/t15-,19-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate?
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate has a molecular weight of 369.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 169174649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).