7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C40H40N4O5 — CID 166038451

IUPAC7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c([C@@H]3OC(COCc4ccccc4)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12
InChIInChI=1S/C40H40N4O5/c41-39-35-22-21-34(44(35)43-29-42-39)36-37(47-25-32-17-9-3-10-18-32)38(48-26-33-19-11-4-12-20-33)40(49-36,27-45-23-30-13-5-1-6-14-30)28-46-24-31-15-7-2-8-16-31/h1-22,29,36-38H,23-28H2,(H2,41,42,43)/t36-,37-,38-/m0/s1
InChIKeyWYOFVZRPQUYKJU-QXUSSCGESA-N
MW656.78 g/mol
LogP6.73
Rot. Bonds15

About 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 166038451) has the molecular formula C40H40N4O5 and a molecular weight of 656.78 g/mol. Its IUPAC name is 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID166038451
Molecular FormulaC40H40N4O5
Molecular Weight656.78 g/mol
Exact Mass656.30
IUPAC Name7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c([C@@H]3OC(COCc4ccccc4)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12
InChIInChI=1S/C40H40N4O5/c41-39-35-22-21-34(44(35)43-29-42-39)36-37(47-25-32-17-9-3-10-18-32)38(48-26-33-19-11-4-12-20-33)40(49-36,27-45-23-30-13-5-1-6-14-30)28-46-24-31-15-7-2-8-16-31/h1-22,29,36-38H,23-28H2,(H2,41,42,43)/t36-,37-,38-/m0/s1
InChIKeyWYOFVZRPQUYKJU-QXUSSCGESA-N
XLogP6.73
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

7-[5-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167227993
(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
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
(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-methyloxolane-3,4-diol;7-[(2S,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 162190085
(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
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
(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
(4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 70964644
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
(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
7-[(2R,3R,4R,5R)-2-(methyliminomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134443534
(2R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 175943674

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 166038451) is 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c([C@@H]3OC(COCc4ccccc4)(COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12.
What is the InChIKey of 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is WYOFVZRPQUYKJU-QXUSSCGESA-N. The full InChI is InChI=1S/C40H40N4O5/c41-39-35-22-21-34(44(35)43-29-42-39)36-37(47-25-32-17-9-3-10-18-32)38(48-26-33-19-11-4-12-20-33)40(49-36,27-45-23-30-13-5-1-6-14-30)28-46-24-31-15-7-2-8-16-31/h1-22,29,36-38H,23-28H2,(H2,41,42,43)/t36-,37-,38-/m0/s1.
What are the key properties of 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 656.78 g/mol, XLogP of 6.73, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S,4S)-3,4-bis(phenylmethoxy)-5,5-bis(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 166038451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).