(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

C46H63Cl2IN8O6Si2 — CID 157070537

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;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
SMILESCC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.C[Si](C)(Cl)CC[Si](C)(C)Cl.Nc1ncnn2c(I)ccc12
InChIInChI=1S/C20H24N4O3.C14H18O3.C6H16Cl2Si2.C6H5IN4/c1-3-16-13(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;1-3-12-10(2)13(14(15)17-12)16-9-11-7-5-4-6-8-11;1-9(2,7)5-6-10(3,4)8;7-5-2-1-4-6(8)9-3-10-11(4)5/h4-10,12-13,16,18,25H,3,11H2,1-2H3,(H2,21,22,23);4-8,10,12-13H,3,9H2,1-2H3;5-6H2,1-4H3;1-3H,(H2,8,9,10)/t13-,16-,18-,20+;10-,12-,13-;;/m11../s1
InChIKeyACJKTSCDJIYQLS-ZZAZDJNOSA-N
MW1078.04 g/mol
LogP9.82
Rot. Bonds12

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;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

(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 (PubChem CID 157070537) has the molecular formula C46H63Cl2IN8O6Si2 and a molecular weight of 1078.04 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;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.

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;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
PubChem CID157070537
Molecular FormulaC46H63Cl2IN8O6Si2
Molecular Weight1078.04 g/mol
Exact Mass1076.28
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;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
SMILESCC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.C[Si](C)(Cl)CC[Si](C)(C)Cl.Nc1ncnn2c(I)ccc12
InChIInChI=1S/C20H24N4O3.C14H18O3.C6H16Cl2Si2.C6H5IN4/c1-3-16-13(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;1-3-12-10(2)13(14(15)17-12)16-9-11-7-5-4-6-8-11;1-9(2,7)5-6-10(3,4)8;7-5-2-1-4-6(8)9-3-10-11(4)5/h4-10,12-13,16,18,25H,3,11H2,1-2H3,(H2,21,22,23);4-8,10,12-13H,3,9H2,1-2H3;5-6H2,1-4H3;1-3H,(H2,8,9,10)/t13-,16-,18-,20+;10-,12-,13-;;/m11../s1
InChIKeyACJKTSCDJIYQLS-ZZAZDJNOSA-N
XLogP9.82
TPSA186.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.04
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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;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 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;(3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-3-phenylmethoxyheptane-2,5-diol
CID 159463482
(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
(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
(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
(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
(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
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
(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
lithium;(3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-phenylmethoxyoxolan-2-ol;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;butane;(3R,5R)-5-ethyl-3-phenylmethoxyoxolan-2-one;tetramethylsilane
CID 157412320
(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

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;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?
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;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) 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;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.
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;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?
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;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 is CC[C@H]1OC(=O)[C@H](OCc2ccccc2)[C@@H]1C.CC[C@H]1O[C@@](O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.C[Si](C)(Cl)CC[Si](C)(C)Cl.Nc1ncnn2c(I)ccc12.
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;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?
The InChIKey is ACJKTSCDJIYQLS-ZZAZDJNOSA-N. The full InChI is InChI=1S/C20H24N4O3.C14H18O3.C6H16Cl2Si2.C6H5IN4/c1-3-16-13(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;1-3-12-10(2)13(14(15)17-12)16-9-11-7-5-4-6-8-11;1-9(2,7)5-6-10(3,4)8;7-5-2-1-4-6(8)9-3-10-11(4)5/h4-10,12-13,16,18,25H,3,11H2,1-2H3,(H2,21,22,23);4-8,10,12-13H,3,9H2,1-2H3;5-6H2,1-4H3;1-3H,(H2,8,9,10)/t13-,16-,18-,20+;10-,12-,13-;;/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;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?
(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 has a molecular weight of 1078.04 g/mol, XLogP of 9.82, 12 rotatable bonds, 3 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;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 is sourced from PubChem (CID 157070537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).