(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one

C32H32N4O5 — CID 167227998

IUPAC(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one
SMILESNc1ncnn2c(C(=O)[C@@H](C[C@](O)(COCc3ccccc3)OCc3ccccc3)OCc3ccccc3)ccc12
InChIInChI=1S/C32H32N4O5/c33-31-28-17-16-27(36(28)35-23-34-31)30(37)29(40-20-25-12-6-2-7-13-25)18-32(38,41-21-26-14-8-3-9-15-26)22-39-19-24-10-4-1-5-11-24/h1-17,23,29,38H,18-22H2,(H2,33,34,35)/t29-,32-/m1/s1
InChIKeyOEHLWQOWTQEDGY-QLWXXVCSSA-N
MW552.63 g/mol
LogP4.59
Rot. Bonds14

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

(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one (PubChem CID 167227998) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one.

Molecular Properties

Compound Name(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one
PubChem CID167227998
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one
SMILESNc1ncnn2c(C(=O)[C@@H](C[C@](O)(COCc3ccccc3)OCc3ccccc3)OCc3ccccc3)ccc12
InChIInChI=1S/C32H32N4O5/c33-31-28-17-16-27(36(28)35-23-34-31)30(37)29(40-20-25-12-6-2-7-13-25)18-32(38,41-21-26-14-8-3-9-15-26)22-39-19-24-10-4-1-5-11-24/h1-17,23,29,38H,18-22H2,(H2,33,34,35)/t29-,32-/m1/s1
InChIKeyOEHLWQOWTQEDGY-QLWXXVCSSA-N
XLogP4.59
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
CID 145074475
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-phenylmethoxyhexane-2,5-diol
CID 126719126
(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
(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)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,5-tetrahydroxypentan-1-one
CID 121313180
(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
CID 134443516
(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
7-[5-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 167227993
[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-4-(2-phenylethoxy)-2-propanoyloxybutyl] propanoate
CID 170232247
(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-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90176299
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one?
The IUPAC name of (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) is (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one.
What is the SMILES notation for (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one?
The canonical SMILES for (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one is Nc1ncnn2c(C(=O)[C@@H](C[C@](O)(COCc3ccccc3)OCc3ccccc3)OCc3ccccc3)ccc12.
What is the InChIKey of (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one?
The InChIKey is OEHLWQOWTQEDGY-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H32N4O5/c33-31-28-17-16-27(36(28)35-23-34-31)30(37)29(40-20-25-12-6-2-7-13-25)18-32(38,41-21-26-14-8-3-9-15-26)22-39-19-24-10-4-1-5-11-24/h1-17,23,29,38H,18-22H2,(H2,33,34,35)/t29-,32-/m1/s1.
What are the key properties of (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one?
(2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one has a molecular weight of 552.63 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2,4,5-tris(phenylmethoxy)pentan-1-one is sourced from PubChem (CID 167227998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).