6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

C23H30N8O3 — CID 170739278

IUPAC6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
SMILESCCCCCCC(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(=O)NC)nn1
InChIInChI=1S/C23H30N8O3/c1-5-6-7-8-12-19(32)27-18-13-17(20(29-28-18)23(33)24-2)26-16-11-9-10-15(21(16)34-4)22-25-14-31(3)30-22/h9-11,13-14H,5-8,12H2,1-4H3,(H,24,33)(H2,26,27,28,32)
InChIKeyPGMZEDRZXAEZTC-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.29
Rot. Bonds11

About 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide

6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (PubChem CID 170739278) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
PubChem CID170739278
Molecular FormulaC23H30N8O3
Molecular Weight466.55 g/mol
Exact Mass466.24
IUPAC Name6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
SMILESCCCCCCC(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(=O)NC)nn1
InChIInChI=1S/C23H30N8O3/c1-5-6-7-8-12-19(32)27-18-13-17(20(29-28-18)23(33)24-2)26-16-11-9-10-15(21(16)34-4)22-25-14-31(3)30-22/h9-11,13-14H,5-8,12H2,1-4H3,(H,24,33)(H2,26,27,28,32)
InChIKeyPGMZEDRZXAEZTC-UHFFFAOYSA-N
XLogP3.29
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(hexanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 170739317
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739182
6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739252
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 159808982
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(2-oxo-3-propylimidazolidin-1-yl)pyridazine-3-carboxamide
CID 160526347
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(3-methyl-2-oxoimidazol-1-yl)pyridazine-3-carboxamide
CID 162120099
6-[[2-methoxyethyl(methyl)carbamoyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 168736606
6-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide;methane
CID 163894422
6-[[2-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]acetyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 169087172
tert-butyl N-[[6-[[5-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(methylcarbamoyl)pyridazin-3-yl]amino]-3-pyridinyl]methyl]carbamate
CID 169087135
6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
CID 163765686
6-[(3-ethenyloxetan-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 154662995

Frequently Asked Questions

What is the IUPAC name of 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide (CID 170739278) is 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is CCCCCCC(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(=O)NC)nn1.
What is the InChIKey of 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
The InChIKey is PGMZEDRZXAEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-5-6-7-8-12-19(32)27-18-13-17(20(29-28-18)23(33)24-2)26-16-11-9-10-15(21(16)34-4)22-25-14-31(3)30-22/h9-11,13-14H,5-8,12H2,1-4H3,(H,24,33)(H2,26,27,28,32).
What are the key properties of 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide?
6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 170739278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).