4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C21H19FN10O2 — CID 161464217

IUPAC4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cnc(C)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C21H19FN10O2/c1-11-7-26-16(10-25-11)30-15-6-14(17(32-31-15)21(33)23-2)29-20-18(34-3)13(4-5-24-20)19-27-8-12(22)9-28-19/h4-10H,1-3H3,(H,23,33)(H2,24,26,29,30,31)/i2D3
InChIKeyWCFDRGMZPYCQCY-BMSJAHLVSA-N
MW465.47 g/mol
LogP2.42
Rot. Bonds8

About 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 161464217) has the molecular formula C21H19FN10O2 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID161464217
Molecular FormulaC21H19FN10O2
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2cnc(C)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C21H19FN10O2/c1-11-7-26-16(10-25-11)30-15-6-14(17(32-31-15)21(33)23-2)29-20-18(34-3)13(4-5-24-20)19-27-8-12(22)9-28-19/h4-10H,1-3H3,(H,23,33)(H2,24,26,29,30,31)/i2D3
InChIKeyWCFDRGMZPYCQCY-BMSJAHLVSA-N
XLogP2.42
TPSA152.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 161464217) is 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cnc(C)cn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is WCFDRGMZPYCQCY-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H19FN10O2/c1-11-7-26-16(10-25-11)30-15-6-14(17(32-31-15)21(33)23-2)29-20-18(34-3)13(4-5-24-20)19-27-8-12(22)9-28-19/h4-10H,1-3H3,(H,23,33)(H2,24,26,29,30,31)/i2D3.
What are the key properties of 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-6-[(5-methylpyrazin-2-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 161464217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).