4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide

C20H21N9O3 — CID 154666277

IUPAC4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide
SMILESC#CCN(C)C(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(N)=O)nn1
InChIInChI=1S/C20H21N9O3/c1-5-9-28(2)20(31)24-15-10-14(16(18(21)30)26-25-15)23-13-8-6-7-12(17(13)32-4)19-22-11-29(3)27-19/h1,6-8,10-11H,9H2,2-4H3,(H2,21,30)(H2,23,24,25,31)
InChIKeyOYSOSNLLSMVUNB-UHFFFAOYSA-N
MW435.45 g/mol
LogP1.22
Rot. Bonds7

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide (PubChem CID 154666277) has the molecular formula C20H21N9O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide
PubChem CID154666277
Molecular FormulaC20H21N9O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide
SMILESC#CCN(C)C(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(N)=O)nn1
InChIInChI=1S/C20H21N9O3/c1-5-9-28(2)20(31)24-15-10-14(16(18(21)30)26-25-15)23-13-8-6-7-12(17(13)32-4)19-22-11-29(3)27-19/h1,6-8,10-11H,9H2,2-4H3,(H2,21,30)(H2,23,24,25,31)
InChIKeyOYSOSNLLSMVUNB-UHFFFAOYSA-N
XLogP1.22
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
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
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(2-phenylethyl)carbamoyl]amino]-N-(trihydroxymethyl)pyridazine-3-carboxamide
CID 154666292
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-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739278
6-[(1,1-dioxothietane-3-carbonyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 166780262
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-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
6-[(5-acetyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175179670
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide (CID 154666277) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide is C#CCN(C)C(=O)Nc1cc(Nc2cccc(-c3ncn(C)n3)c2OC)c(C(N)=O)nn1.
What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide?
The InChIKey is OYSOSNLLSMVUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O3/c1-5-9-28(2)20(31)24-15-10-14(16(18(21)30)26-25-15)23-13-8-6-7-12(17(13)32-4)19-22-11-29(3)27-19/h1,6-8,10-11H,9H2,2-4H3,(H2,21,30)(H2,23,24,25,31).
What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide?
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[methyl(prop-2-ynyl)carbamoyl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 154666277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).