(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol

C41H52N8O6 — CID 159463482

IUPAC(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol
SMILESCC[C@@H](O)[C@@H](C)[C@@H](OCc1ccccc1)C(C)(O)c1ccc2c(N)ncnn12.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H28N4O3.C20H24N4O3/c1-4-17(26)14(2)19(28-12-15-8-6-5-7-9-15)21(3,27)18-11-10-16-20(22)23-13-24-25(16)18;1-3-16-13(2)18(26-11-14-7-5-4-6-8-14)20(25,27-16)17-10-9-15-19(21)22-12-23-24(15)17/h5-11,13-14,17,19,26-27H,4,12H2,1-3H3,(H2,22,23,24);4-10,12-13,16,18,25H,3,11H2,1-2H3,(H2,21,22,23)/t14-,17-,19-,21?;13-,16-,18-,20+/m11/s1
InChIKeyLUWNIQMRYUQXLJ-IYBFKFLTSA-N
MW752.92 g/mol
LogP5.00
Rot. Bonds13

About (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol

(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol (PubChem CID 159463482) has the molecular formula C41H52N8O6 and a molecular weight of 752.92 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol
PubChem CID159463482
Molecular FormulaC41H52N8O6
Molecular Weight752.92 g/mol
Exact Mass752.40
IUPAC Name(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol
SMILESCC[C@@H](O)[C@@H](C)[C@@H](OCc1ccccc1)C(C)(O)c1ccc2c(N)ncnn12.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C21H28N4O3.C20H24N4O3/c1-4-17(26)14(2)19(28-12-15-8-6-5-7-9-15)21(3,27)18-11-10-16-20(22)23-13-24-25(16)18;1-3-16-13(2)18(26-11-14-7-5-4-6-8-14)20(25,27-16)17-10-9-15-19(21)22-12-23-24(15)17/h5-11,13-14,17,19,26-27H,4,12H2,1-3H3,(H2,22,23,24);4-10,12-13,16,18,25H,3,11H2,1-2H3,(H2,21,22,23)/t14-,17-,19-,21?;13-,16-,18-,20+/m11/s1
InChIKeyLUWNIQMRYUQXLJ-IYBFKFLTSA-N
XLogP5.00
TPSA200.80 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol with MolForge

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Related Compounds

(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;chloro-[2-[chloro(dimethyl)silyl]ethyl]-dimethylsilane;(3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-one;7-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 157070537
(4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-ol;(4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-ol
CID 167696953
(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
(2R,3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolane-2-carbonitrile;(3R,4R,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
CID 158342605
(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
(3S,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 170560367
[(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
acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167566554
(2S,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-methyl-1,3,4-tris(phenylmethoxy)hept-6-ene-2,5-diol
CID 174087095
(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
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-phenylmethoxyhexane-2,5-diol
CID 126719126
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol (CID 159463482) is (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol is CC[C@@H](O)[C@@H](C)[C@@H](OCc1ccccc1)C(C)(O)c1ccc2c(N)ncnn12.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol?
The InChIKey is LUWNIQMRYUQXLJ-IYBFKFLTSA-N. The full InChI is InChI=1S/C21H28N4O3.C20H24N4O3/c1-4-17(26)14(2)19(28-12-15-8-6-5-7-9-15)21(3,27)18-11-10-16-20(22)23-13-24-25(16)18;1-3-16-13(2)18(26-11-14-7-5-4-6-8-14)20(25,27-16)17-10-9-15-19(21)22-12-23-24(15)17/h5-11,13-14,17,19,26-27H,4,12H2,1-3H3,(H2,22,23,24);4-10,12-13,16,18,25H,3,11H2,1-2H3,(H2,21,22,23)/t14-,17-,19-,21?;13-,16-,18-,20+/m11/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol?
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol has a molecular weight of 752.92 g/mol, XLogP of 5.00, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol is sourced from PubChem (CID 159463482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).