5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H24N8O2 — CID 58745472

IUPAC5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N=[N+]=[N-])[C@H](OC)C4)c23)c1
InChIInChI=1S/C20H24N8O2/c1-29-16-5-3-4-15(10-16)24-20-19-14(6-9-28(19)23-13-22-20)11-27-8-7-17(25-26-21)18(12-27)30-2/h3-6,9-10,13,17-18H,7-8,11-12H2,1-2H3,(H,22,23,24)/t17-,18-/m1/s1
InChIKeyYYIWYBZLYFOUHL-QZTJIDSGSA-N
MW408.47 g/mol
LogP3.38
Rot. Bonds7

About 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58745472) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58745472
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N=[N+]=[N-])[C@H](OC)C4)c23)c1
InChIInChI=1S/C20H24N8O2/c1-29-16-5-3-4-15(10-16)24-20-19-14(6-9-28(19)23-13-22-20)11-27-8-7-17(25-26-21)18(12-27)30-2/h3-6,9-10,13,17-18H,7-8,11-12H2,1-2H3,(H,22,23,24)/t17-,18-/m1/s1
InChIKeyYYIWYBZLYFOUHL-QZTJIDSGSA-N
XLogP3.38
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
(3S,5R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 11292048
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 71016631
(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 143077729
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
5-[(4-aminopiperidin-1-yl)methyl]-N-(3-chloro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 53322058
(3S,4R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952734
(3R,4R)-4-amino-1-[[4-(4-chloro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952175
(3R,4R)-4-amino-1-[hydroxy-[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 174575524

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58745472) is 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N=[N+]=[N-])[C@H](OC)C4)c23)c1.
What is the InChIKey of 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YYIWYBZLYFOUHL-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-29-16-5-3-4-15(10-16)24-20-19-14(6-9-28(19)23-13-22-20)11-27-8-7-17(25-26-21)18(12-27)30-2/h3-6,9-10,13,17-18H,7-8,11-12H2,1-2H3,(H,22,23,24)/t17-,18-/m1/s1.
What are the key properties of 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 408.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-N-(3-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58745472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).