(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol

C32H34N4O4 — CID 166743707

IUPAC(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESNc1ncnn2c(C[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)COCc3ccccc3)ccc12
InChIInChI=1S/C32H34N4O4/c33-32-28-17-16-27(36(28)35-23-34-32)18-30(39-20-25-12-6-2-7-13-25)31(40-21-26-14-8-3-9-15-26)29(37)22-38-19-24-10-4-1-5-11-24/h1-17,23,29-31,37H,18-22H2,(H2,33,34,35)/t29-,30+,31-/m1/s1
InChIKeyIXHAYJBEYXBMDG-MJSOWUPRSA-N
MW538.65 g/mol
LogP4.60
Rot. Bonds14

About (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol

(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol (PubChem CID 166743707) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
PubChem CID166743707
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESNc1ncnn2c(C[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)COCc3ccccc3)ccc12
InChIInChI=1S/C32H34N4O4/c33-32-28-17-16-27(36(28)35-23-34-32)18-30(39-20-25-12-6-2-7-13-25)31(40-21-26-14-8-3-9-15-26)29(37)22-38-19-24-10-4-1-5-11-24/h1-17,23,29-31,37H,18-22H2,(H2,33,34,35)/t29-,30+,31-/m1/s1
InChIKeyIXHAYJBEYXBMDG-MJSOWUPRSA-N
XLogP4.60
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
CID 134443516
(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
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-phenylmethoxyhexane-2,5-diol
CID 126719126
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
CID 145074475
(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
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The IUPAC name of (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) is (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol.
What is the SMILES notation for (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The canonical SMILES for (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol is Nc1ncnn2c(C[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)COCc3ccccc3)ccc12.
What is the InChIKey of (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The InChIKey is IXHAYJBEYXBMDG-MJSOWUPRSA-N. The full InChI is InChI=1S/C32H34N4O4/c33-32-28-17-16-27(36(28)35-23-34-32)18-30(39-20-25-12-6-2-7-13-25)31(40-21-26-14-8-3-9-15-26)29(37)22-38-19-24-10-4-1-5-11-24/h1-17,23,29-31,37H,18-22H2,(H2,33,34,35)/t29-,30+,31-/m1/s1.
What are the key properties of (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
(2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol has a molecular weight of 538.65 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1,3,4-tris(phenylmethoxy)pentan-2-ol is sourced from PubChem (CID 166743707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).