(2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol

C24H29ClN4O4 — CID 165072922

IUPAC(2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
SMILESCC[C@H]1O[C@@](O)(c2cnc3c(OC4CCCC4)nc(Cl)nn23)C(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C24H29ClN4O4/c1-3-18-15(2)20(31-14-16-9-5-4-6-10-16)24(30,33-18)19-13-26-21-22(27-23(25)28-29(19)21)32-17-11-7-8-12-17/h4-6,9-10,13,15,17-18,20,30H,3,7-8,11-12,14H2,1-2H3/t15-,18-,20?,24+/m1/s1
InChIKeyXETKLWYYYOQMJJ-WSAZKLFRSA-N
MW472.97 g/mol
LogP4.27
Rot. Bonds7

About (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol

(2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol (PubChem CID 165072922) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol.

Molecular Properties

Compound Name(2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
PubChem CID165072922
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Name(2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol
SMILESCC[C@H]1O[C@@](O)(c2cnc3c(OC4CCCC4)nc(Cl)nn23)C(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C24H29ClN4O4/c1-3-18-15(2)20(31-14-16-9-5-4-6-10-16)24(30,33-18)19-13-26-21-22(27-23(25)28-29(19)21)32-17-11-7-8-12-17/h4-6,9-10,13,15,17-18,20,30H,3,7-8,11-12,14H2,1-2H3/t15-,18-,20?,24+/m1/s1
InChIKeyXETKLWYYYOQMJJ-WSAZKLFRSA-N
XLogP4.27
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 155228256
(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
2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 123881018
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674
(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
(2S,3S,5R)-5-ethyl-2-(3-methyl-5-phenylmethoxypyrazin-2-yl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 159215203
(3S,5R)-5-ethyl-2-(2-fluoro-6-phenylmethoxy-3-pyridinyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 122543812
(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
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288
[(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
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
azane;cyclopentyloxymethylbenzene
CID 69411306

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?
The IUPAC name of (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol (CID 165072922) is (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol.
What is the SMILES notation for (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?
The canonical SMILES for (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol is CC[C@H]1O[C@@](O)(c2cnc3c(OC4CCCC4)nc(Cl)nn23)C(OCc2ccccc2)[C@@H]1C.
What is the InChIKey of (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?
The InChIKey is XETKLWYYYOQMJJ-WSAZKLFRSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-3-18-15(2)20(31-14-16-9-5-4-6-10-16)24(30,33-18)19-13-26-21-22(27-23(25)28-29(19)21)32-17-11-7-8-12-17/h4-6,9-10,13,15,17-18,20,30H,3,7-8,11-12,14H2,1-2H3/t15-,18-,20?,24+/m1/s1.
What are the key properties of (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol?
(2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol has a molecular weight of 472.97 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-(2-chloro-4-cyclopentyloxyimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-ol is sourced from PubChem (CID 165072922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).