1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene

C26H30N4O4 — CID 145074475

IUPAC1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
SMILESCOCc1ccccc1.Nc1ncnn2c(C(=O)CCC(O)COCc3ccccc3)ccc12
InChIInChI=1S/C18H20N4O3.C8H10O/c19-18-16-8-7-15(22(16)21-12-20-18)17(24)9-6-14(23)11-25-10-13-4-2-1-3-5-13;1-9-7-8-5-3-2-4-6-8/h1-5,7-8,12,14,23H,6,9-11H2,(H2,19,20,21);2-6H,7H2,1H3
InChIKeyTZOWXFHWEKULQD-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.69
Rot. Bonds10

About 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene

1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene (PubChem CID 145074475) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene.

Molecular Properties

Compound Name1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
PubChem CID145074475
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene
SMILESCOCc1ccccc1.Nc1ncnn2c(C(=O)CCC(O)COCc3ccccc3)ccc12
InChIInChI=1S/C18H20N4O3.C8H10O/c19-18-16-8-7-15(22(16)21-12-20-18)17(24)9-6-14(23)11-25-10-13-4-2-1-3-5-13;1-9-7-8-5-3-2-4-6-8/h1-5,7-8,12,14,23H,6,9-11H2,(H2,19,20,21);2-6H,7H2,1H3
InChIKeyTZOWXFHWEKULQD-UHFFFAOYSA-N
XLogP3.69
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-phenylmethoxyhexane-2,5-diol
CID 126719126
(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,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
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
(3S,4S,5R)-5-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methoxy]-3,4,6-tris(phenylmethoxy)hexanenitrile
CID 134443516
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
(2R)-4-methylsulfinyl-1-phenylmethoxybutan-2-ol
CID 14225951
CID 172760983
CID 172760983
(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
(4S)-5-phenylmethoxypentane-1,4-diol
CID 13181690

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene?
The IUPAC name of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene (CID 145074475) is 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene.
What is the SMILES notation for 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene?
The canonical SMILES for 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene is COCc1ccccc1.Nc1ncnn2c(C(=O)CCC(O)COCc3ccccc3)ccc12.
What is the InChIKey of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene?
The InChIKey is TZOWXFHWEKULQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.C8H10O/c19-18-16-8-7-15(22(16)21-12-20-18)17(24)9-6-14(23)11-25-10-13-4-2-1-3-5-13;1-9-7-8-5-3-2-4-6-8/h1-5,7-8,12,14,23H,6,9-11H2,(H2,19,20,21);2-6H,7H2,1H3.
What are the key properties of 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene?
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene has a molecular weight of 462.55 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-phenylmethoxypentan-1-one;methoxymethylbenzene is sourced from PubChem (CID 145074475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).