4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide

C21H25N9O3 — CID 170928308

IUPAC4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CCN)n2)c1OC
InChIInChI=1S/C21H25N9O3/c1-23-21(32)17-15(10-16(27-28-17)26-20(31)12-6-7-12)25-14-5-3-4-13(18(14)33-2)19-24-11-30(29-19)9-8-22/h3-5,10-12H,6-9,22H2,1-2H3,(H,23,32)(H2,25,26,27,31)
InChIKeyAKCWWWIOMUSONA-UHFFFAOYSA-N
MW451.49 g/mol
LogP1.15
Rot. Bonds9

About 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide

4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide (PubChem CID 170928308) has the molecular formula C21H25N9O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
PubChem CID170928308
Molecular FormulaC21H25N9O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CCN)n2)c1OC
InChIInChI=1S/C21H25N9O3/c1-23-21(32)17-15(10-16(27-28-17)26-20(31)12-6-7-12)25-14-5-3-4-13(18(14)33-2)19-24-11-30(29-19)9-8-22/h3-5,10-12H,6-9,22H2,1-2H3,(H,23,32)(H2,25,26,27,31)
InChIKeyAKCWWWIOMUSONA-UHFFFAOYSA-N
XLogP1.15
TPSA161.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
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-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 175512496
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1H-1,2,4-triazol-5-yl)anilino]-N-methylpyridazine-3-carboxamide;6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]anilino]-N-methylpyridazine-3-carboxamide
CID 157270222
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc
CID 175512483
6-(cyclopropanecarbonylamino)-4-[3-[5-(2-fluoroethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
CID 170318085
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
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-(heptanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739278
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The IUPAC name of 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide (CID 170928308) is 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(CCN)n2)c1OC.
What is the InChIKey of 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
The InChIKey is AKCWWWIOMUSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O3/c1-23-21(32)17-15(10-16(27-28-17)26-20(31)12-6-7-12)25-14-5-3-4-13(18(14)33-2)19-24-11-30(29-19)9-8-22/h3-5,10-12H,6-9,22H2,1-2H3,(H,23,32)(H2,25,26,27,31).
What are the key properties of 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide?
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 170928308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).