4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C21H22N10O2 — CID 159298462

IUPAC4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(C)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H22N10O2/c1-12-6-5-7-15(25-12)27-16-10-14(17(29-28-16)21(32)22-2)26-20-18(33-4)13(8-9-23-20)19-24-11-31(3)30-19/h5-11H,1-4H3,(H,22,32)(H2,23,25,26,27,28)/i2D3
InChIKeyLBAJFFJMDUBIOP-BMSJAHLVSA-N
MW449.49 g/mol
LogP2.23
Rot. Bonds8

About 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 159298462) has the molecular formula C21H22N10O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID159298462
Molecular FormulaC21H22N10O2
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(C)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H22N10O2/c1-12-6-5-7-15(25-12)27-16-10-14(17(29-28-16)21(32)22-2)26-20-18(33-4)13(8-9-23-20)19-24-11-31(3)30-19/h5-11H,1-4H3,(H,22,32)(H2,23,25,26,27,28)/i2D3
InChIKeyLBAJFFJMDUBIOP-BMSJAHLVSA-N
XLogP2.23
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 159298462) is 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(C)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is LBAJFFJMDUBIOP-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H22N10O2/c1-12-6-5-7-15(25-12)27-16-10-14(17(29-28-16)21(32)22-2)26-20-18(33-4)13(8-9-23-20)19-24-11-31(3)30-19/h5-11H,1-4H3,(H,22,32)(H2,23,25,26,27,28)/i2D3.
What are the key properties of 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 159298462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).