N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

C27H24N8O3 — CID 123671374

IUPACN-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILES[H]/N=C/c1cc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4ncnn4c3)c2)ccc1N
InChIInChI=1S/C27H24N8O3/c1-37-23-8-9-24(34-27(23)38-2)33-22-12-19(14-35-25(22)30-15-31-35)16-4-3-5-17(10-16)26(36)32-20-6-7-21(29)18(11-20)13-28/h3-15,28H,29H2,1-2H3,(H,32,36)(H,33,34)/b28-13+
InChIKeyUNNCQSYNQIKDOU-XODNFHPESA-N
MW508.54 g/mol
LogP4.38
Rot. Bonds8

About N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 123671374) has the molecular formula C27H24N8O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID123671374
Molecular FormulaC27H24N8O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC NameN-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILES[H]/N=C/c1cc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4ncnn4c3)c2)ccc1N
InChIInChI=1S/C27H24N8O3/c1-37-23-8-9-24(34-27(23)38-2)33-22-12-19(14-35-25(22)30-15-31-35)16-4-3-5-17(10-16)26(36)32-20-6-7-21(29)18(11-20)13-28/h3-15,28H,29H2,1-2H3,(H,32,36)(H,33,34)/b28-13+
InChIKeyUNNCQSYNQIKDOU-XODNFHPESA-N
XLogP4.38
TPSA152.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid;hydrochloride
CID 71074053
potassium;4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoic acid;hydride
CID 173490955
4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
CID 71074272
8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 4-[[3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]amino]-2-methoxybenzoate;methyl 2-methoxy-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]benzoate
CID 162189675
4-amino-N-(3,4-dichlorophenyl)-3-methanimidoylbenzamide
CID 129089974
tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
CID 71074252
3-(2-amino-1,3-thiazol-4-yl)-N-(4-methoxy-3-methylphenyl)benzamide
CID 89145903
N-(3,4-dimethoxyphenyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331382
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
3-(2-amino-1,3-thiazol-4-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 58930781
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
CID 167446892
N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 143458156

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 123671374) is N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is [H]/N=C/c1cc(NC(=O)c2cccc(-c3cc(Nc4ccc(OC)c(OC)n4)c4ncnn4c3)c2)ccc1N.
What is the InChIKey of N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is UNNCQSYNQIKDOU-XODNFHPESA-N. The full InChI is InChI=1S/C27H24N8O3/c1-37-23-8-9-24(34-27(23)38-2)33-22-12-19(14-35-25(22)30-15-31-35)16-4-3-5-17(10-16)26(36)32-20-6-7-21(29)18(11-20)13-28/h3-15,28H,29H2,1-2H3,(H,32,36)(H,33,34)/b28-13+.
What are the key properties of N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 508.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methanimidoylphenyl)-3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 123671374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).