(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

C35H38N4O5 — CID 174087095

IUPAC(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
SMILESC=C(C)C(O)(c1ccc2c(N)ncnn12)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C35H38N4O5/c1-25(2)35(41,31-19-18-29-34(36)37-24-38-39(29)31)33(44-22-28-16-10-5-11-17-28)32(43-21-27-14-8-4-9-15-27)30(40)23-42-20-26-12-6-3-7-13-26/h3-19,24,30,32-33,40-41H,1,20-23H2,2H3,(H2,36,37,38)/t30-,32+,33+,35?/m0/s1
InChIKeyHCFKOKVNAROGRX-ZFJCWVJQSA-N
MW594.71 g/mol
LogP4.82
Rot. Bonds15

About (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

(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 (PubChem CID 174087095) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174087095
Molecular FormulaC35H38N4O5
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name(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
SMILESC=C(C)C(O)(c1ccc2c(N)ncnn12)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C35H38N4O5/c1-25(2)35(41,31-19-18-29-34(36)37-24-38-39(29)31)33(44-22-28-16-10-5-11-17-28)32(43-21-27-14-8-4-9-15-27)30(40)23-42-20-26-12-6-3-7-13-26/h3-19,24,30,32-33,40-41H,1,20-23H2,2H3,(H2,36,37,38)/t30-,32+,33+,35?/m0/s1
InChIKeyHCFKOKVNAROGRX-ZFJCWVJQSA-N
XLogP4.82
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 166743707
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-phenylmethoxyhexane-2,5-diol
CID 126719126
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
CID 134443516
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
CID 145074475
(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,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one
CID 167227998
(2R,3R,4R)-4-(2-aminopyrimidin-5-yl)-1,3,4-tris(phenylmethoxy)butan-2-ol
CID 13009643
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(O)(c1ccc2c(N)ncnn12)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is HCFKOKVNAROGRX-ZFJCWVJQSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-25(2)35(41,31-19-18-29-34(36)37-24-38-39(29)31)33(44-22-28-16-10-5-11-17-28)32(43-21-27-14-8-4-9-15-27)30(40)23-42-20-26-12-6-3-7-13-26/h3-19,24,30,32-33,40-41H,1,20-23H2,2H3,(H2,36,37,38)/t30-,32+,33+,35?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.71 g/mol, XLogP of 4.82, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174087095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).