6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C18H20N8O4S — CID 138620489

IUPAC6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OC)nn2)cc1Nc1nc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C18H20N8O4S/c1-10-5-6-12(31(4,28)29)17(20-10)21-11-9-14(24-26-16(11)18(27)19-2)22-13-7-8-15(30-3)25-23-13/h5-9H,1-4H3,(H,19,27)(H2,20,21,22,23,24)/i2D3
InChIKeyOWDWPFAIEFRRRC-BMSJAHLVSA-N
MW447.50 g/mol
LogP1.23
Rot. Bonds8

About 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620489) has the molecular formula C18H20N8O4S and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138620489
Molecular FormulaC18H20N8O4S
Molecular Weight447.50 g/mol
Exact Mass447.15
IUPAC Name6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OC)nn2)cc1Nc1nc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C18H20N8O4S/c1-10-5-6-12(31(4,28)29)17(20-10)21-11-9-14(24-26-16(11)18(27)19-2)22-13-7-8-15(30-3)25-23-13/h5-9H,1-4H3,(H,19,27)(H2,20,21,22,23,24)/i2D3
InChIKeyOWDWPFAIEFRRRC-BMSJAHLVSA-N
XLogP1.23
TPSA160.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620489) is 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OC)nn2)cc1Nc1nc(C)ccc1S(C)(=O)=O.
What is the InChIKey of 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is OWDWPFAIEFRRRC-BMSJAHLVSA-N. The full InChI is InChI=1S/C18H20N8O4S/c1-10-5-6-12(31(4,28)29)17(20-10)21-11-9-14(24-26-16(11)18(27)19-2)22-13-7-8-15(30-3)25-23-13/h5-9H,1-4H3,(H,19,27)(H2,20,21,22,23,24)/i2D3.
What are the key properties of 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methoxypyridazin-3-yl)amino]-4-[(6-methyl-3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).