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

C22H21FN10O3 — CID 161021829

IUPAC6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OCC)nn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C22H21FN10O3/c1-4-36-17-6-5-15(30-32-17)29-16-9-14(18(33-31-16)22(34)24-2)28-21-19(35-3)13(7-8-25-21)20-26-10-12(23)11-27-20/h5-11H,4H2,1-3H3,(H,24,34)(H2,25,28,29,30,31)/i2D3
InChIKeyTYMBAKGPNMTACT-BMSJAHLVSA-N
MW495.49 g/mol
LogP2.51
Rot. Bonds10

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

6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 161021829) has the molecular formula C22H21FN10O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID161021829
Molecular FormulaC22H21FN10O3
Molecular Weight495.49 g/mol
Exact Mass495.20
IUPAC Name6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OCC)nn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC
InChIInChI=1S/C22H21FN10O3/c1-4-36-17-6-5-15(30-32-17)29-16-9-14(18(33-31-16)22(34)24-2)28-21-19(35-3)13(7-8-25-21)20-26-10-12(23)11-27-20/h5-11H,4H2,1-3H3,(H,24,34)(H2,25,28,29,30,31)/i2D3
InChIKeyTYMBAKGPNMTACT-BMSJAHLVSA-N
XLogP2.51
TPSA161.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 161021829) is 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(OCC)nn2)cc1Nc1nccc(-c2ncc(F)cn2)c1OC.
What is the InChIKey of 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is TYMBAKGPNMTACT-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H21FN10O3/c1-4-36-17-6-5-15(30-32-17)29-16-9-14(18(33-31-16)22(34)24-2)28-21-19(35-3)13(7-8-25-21)20-26-10-12(23)11-27-20/h5-11H,4H2,1-3H3,(H,24,34)(H2,25,28,29,30,31)/i2D3.
What are the key properties of 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethoxypyridazin-3-yl)amino]-4-[[4-(5-fluoropyrimidin-2-yl)-3-methoxy-2-pyridinyl]amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 161021829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).