[(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

C22H28N4O3 — CID 58527294

IUPAC[(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
SMILESCC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H28N4O3/c1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19/h5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25)/t15-,18-,21-,22+/m1/s1
InChIKeyIHBYMQBZOHCRSZ-SPRUFDBQSA-N
MW396.49 g/mol
LogP2.92
Rot. Bonds6

About [(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

[(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 (PubChem CID 58527294) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58527294
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[(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
SMILESCC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C22H28N4O3/c1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19/h5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25)/t15-,18-,21-,22+/m1/s1
InChIKeyIHBYMQBZOHCRSZ-SPRUFDBQSA-N
XLogP2.92
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1O[C@@](CO)(c2ccc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is IHBYMQBZOHCRSZ-SPRUFDBQSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-18-15(2)21(3,28-12-16-8-6-5-7-9-16)22(13-27,29-18)19-11-10-17-20(23)24-14-25-26(17)19/h5-11,14-15,18,27H,4,12-13H2,1-3H3,(H2,23,24,25)/t15-,18-,21-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58527294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).