6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide

C20H22N6O4S — CID 162369515

IUPAC6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2cc(COC)ccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H22N6O4S/c1-21-20(27)19-15(23-14-6-4-5-7-16(14)31(3,28)29)11-18(25-26-19)24-17-10-13(12-30-2)8-9-22-17/h4-11H,12H2,1-3H3,(H,21,27)(H2,22,23,24,25)
InChIKeyXAURTEYGQDGEPF-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.27
Rot. Bonds8

About 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide

6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide (PubChem CID 162369515) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide
PubChem CID162369515
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(Nc2cc(COC)ccn2)cc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H22N6O4S/c1-21-20(27)19-15(23-14-6-4-5-7-16(14)31(3,28)29)11-18(25-26-19)24-17-10-13(12-30-2)8-9-22-17/h4-11H,12H2,1-3H3,(H,21,27)(H2,22,23,24,25)
InChIKeyXAURTEYGQDGEPF-UHFFFAOYSA-N
XLogP2.27
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide?
The IUPAC name of 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide (CID 162369515) is 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide is CNC(=O)c1nnc(Nc2cc(COC)ccn2)cc1Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide?
The InChIKey is XAURTEYGQDGEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-21-20(27)19-15(23-14-6-4-5-7-16(14)31(3,28)29)11-18(25-26-19)24-17-10-13(12-30-2)8-9-22-17/h4-11H,12H2,1-3H3,(H,21,27)(H2,22,23,24,25).
What are the key properties of 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide?
6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(methoxymethyl)-2-pyridinyl]amino]-N-methyl-4-(2-methylsulfonylanilino)pyridazine-3-carboxamide is sourced from PubChem (CID 162369515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).