4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide

C20H22ClN7O4S — CID 163387368

IUPAC4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Nc2cccnn2)cc1Nc1ccc(Cl)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C20H22ClN7O4S/c1-4-32-27-20(29)14-12-22-19(25-18-6-5-9-23-26-18)11-16(14)24-15-8-7-13(21)10-17(15)28(2)33(3,30)31/h5-12H,4H2,1-3H3,(H,27,29)(H2,22,24,25,26)
InChIKeyVVPZMKWHMHCPLB-UHFFFAOYSA-N
MW491.96 g/mol
LogP3.09
Rot. Bonds9

About 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide

4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide (PubChem CID 163387368) has the molecular formula C20H22ClN7O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
PubChem CID163387368
Molecular FormulaC20H22ClN7O4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Name4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
SMILESCCONC(=O)c1cnc(Nc2cccnn2)cc1Nc1ccc(Cl)cc1N(C)S(C)(=O)=O
InChIInChI=1S/C20H22ClN7O4S/c1-4-32-27-20(29)14-12-22-19(25-18-6-5-9-23-26-18)11-16(14)24-15-8-7-13(21)10-17(15)28(2)33(3,30)31/h5-12H,4H2,1-3H3,(H,27,29)(H2,22,24,25,26)
InChIKeyVVPZMKWHMHCPLB-UHFFFAOYSA-N
XLogP3.09
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide
CID 175755719
N-ethoxy-4-[4-ethynyl-2-[methyl(methylsulfonyl)amino]anilino]-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 167101509
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387672
6-chloro-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 167101548
N-ethoxy-6-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 170281736
6-chloro-N-ethoxy-4-[5-fluoro-4-methyl-2-[methyl(methylsulfonyl)amino]anilino]pyridine-3-carboxamide
CID 167101251
N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387624
4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 163387509
6-chloro-4-[5-chloro-4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxypyridine-3-carboxamide
CID 163387406
6-[(2,6-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
CID 167101402
6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
CID 163387748
6-chloro-N-ethoxy-4-[2-[methyl(methylsulfonyl)amino]-4-morpholin-4-ylanilino]pyridine-3-carboxamide
CID 167101467

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide?
The IUPAC name of 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide (CID 163387368) is 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2cccnn2)cc1Nc1ccc(Cl)cc1N(C)S(C)(=O)=O.
What is the InChIKey of 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide?
The InChIKey is VVPZMKWHMHCPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O4S/c1-4-32-27-20(29)14-12-22-19(25-18-6-5-9-23-26-18)11-16(14)24-15-8-7-13(21)10-17(15)28(2)33(3,30)31/h5-12H,4H2,1-3H3,(H,27,29)(H2,22,24,25,26).
What are the key properties of 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide?
4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide has a molecular weight of 491.96 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-(pyridazin-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 163387368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).