2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol

C25H26N4O2 — CID 145074514

IUPAC2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol
SMILESNc1ncnn2c(C3(O)CC(Cc4ccccc4)C(CCc4ccccc4)O3)ccc12
InChIInChI=1S/C25H26N4O2/c26-24-21-12-14-23(29(21)28-17-27-24)25(30)16-20(15-19-9-5-2-6-10-19)22(31-25)13-11-18-7-3-1-4-8-18/h1-10,12,14,17,20,22,30H,11,13,15-16H2,(H2,26,27,28)
InChIKeyLSXPTTYNVDFABO-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.74
Rot. Bonds6

About 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol

2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol (PubChem CID 145074514) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol.

Molecular Properties

Compound Name2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol
PubChem CID145074514
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol
SMILESNc1ncnn2c(C3(O)CC(Cc4ccccc4)C(CCc4ccccc4)O3)ccc12
InChIInChI=1S/C25H26N4O2/c26-24-21-12-14-23(29(21)28-17-27-24)25(30)16-20(15-19-9-5-2-6-10-19)22(31-25)13-11-18-7-3-1-4-8-18/h1-10,12,14,17,20,22,30H,11,13,15-16H2,(H2,26,27,28)
InChIKeyLSXPTTYNVDFABO-UHFFFAOYSA-N
XLogP3.74
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolan-2-ol
CID 123596823
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3,4-dimethyl-3-phenylmethoxyoxolan-2-yl]methanol
CID 58527294
(3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-phenylmethoxyoxolane-2-carbonitrile;(2R,3R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;trichloroborane
CID 162260432
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
CID 135371923
(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-4-methyloxolan-2-ol
CID 58069397
(3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(fluoromethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155075081
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 170054835
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol?
The IUPAC name of 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol (CID 145074514) is 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol.
What is the SMILES notation for 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol?
The canonical SMILES for 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol is Nc1ncnn2c(C3(O)CC(Cc4ccccc4)C(CCc4ccccc4)O3)ccc12.
What is the InChIKey of 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol?
The InChIKey is LSXPTTYNVDFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c26-24-21-12-14-23(29(21)28-17-27-24)25(30)16-20(15-19-9-5-2-6-10-19)22(31-25)13-11-18-7-3-1-4-8-18/h1-10,12,14,17,20,22,30H,11,13,15-16H2,(H2,26,27,28).
What are the key properties of 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol?
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol has a molecular weight of 414.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzyl-5-(2-phenylethyl)oxolan-2-ol is sourced from PubChem (CID 145074514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).