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

C21H22N10O3 — CID 161336203

IUPAC4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(OC)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H22N10O3/c1-22-21(32)17-13(10-15(28-29-17)26-14-6-5-7-16(27-14)33-3)25-20-18(34-4)12(8-9-23-20)19-24-11-31(2)30-19/h5-11H,1-4H3,(H,22,32)(H2,23,25,26,27,28)/i1D3
InChIKeyVMBIYFZMJDNOCI-FIBGUPNXSA-N
MW465.49 g/mol
LogP1.93
Rot. Bonds9

About 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methoxy-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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 161336203) has the molecular formula C21H22N10O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methoxy-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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID161336203
Molecular FormulaC21H22N10O3
Molecular Weight465.49 g/mol
Exact Mass465.21
IUPAC Name4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(OC)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H22N10O3/c1-22-21(32)17-13(10-15(28-29-17)26-14-6-5-7-16(27-14)33-3)25-20-18(34-4)12(8-9-23-20)19-24-11-31(2)30-19/h5-11H,1-4H3,(H,22,32)(H2,23,25,26,27,28)/i1D3
InChIKeyVMBIYFZMJDNOCI-FIBGUPNXSA-N
XLogP1.93
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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-methoxy-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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 161336203) is 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methoxy-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-methoxy-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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(OC)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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is VMBIYFZMJDNOCI-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H22N10O3/c1-22-21(32)17-13(10-15(28-29-17)26-14-6-5-7-16(27-14)33-3)25-20-18(34-4)12(8-9-23-20)19-24-11-31(2)30-19/h5-11H,1-4H3,(H,22,32)(H2,23,25,26,27,28)/i1D3.
What are the key properties of 4-[[3-methoxy-4-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-6-[(6-methoxy-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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-methoxy-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 161336203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).