6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C22H23N7O4 — CID 157028734

IUPAC6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(OC)cn2)c1OC
InChIInChI=1S/C22H23N7O4/c1-23-22(31)18-16(9-17(28-29-18)27-21(30)12-7-8-12)26-15-6-4-5-14(19(15)33-3)20-24-10-13(32-2)11-25-20/h4-6,9-12H,7-8H2,1-3H3,(H,23,31)(H2,26,27,28,30)/i1D3
InChIKeyAKROLHBODHQJQB-FIBGUPNXSA-N
MW452.49 g/mol
LogP2.40
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 157028734) has the molecular formula C22H23N7O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID157028734
Molecular FormulaC22H23N7O4
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(OC)cn2)c1OC
InChIInChI=1S/C22H23N7O4/c1-23-22(31)18-16(9-17(28-29-18)27-21(30)12-7-8-12)26-15-6-4-5-14(19(15)33-3)20-24-10-13(32-2)11-25-20/h4-6,9-12H,7-8H2,1-3H3,(H,23,31)(H2,26,27,28,30)/i1D3
InChIKeyAKROLHBODHQJQB-FIBGUPNXSA-N
XLogP2.40
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 157028749

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 157028734) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(OC)cn2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is AKROLHBODHQJQB-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-23-22(31)18-16(9-17(28-29-18)27-21(30)12-7-8-12)26-15-6-4-5-14(19(15)33-3)20-24-10-13(32-2)11-25-20/h4-6,9-12H,7-8H2,1-3H3,(H,23,31)(H2,26,27,28,30)/i1D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(5-methoxypyrimidin-2-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 157028734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).