6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C25H25N9O3 — CID 171604026

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 171604026) has the molecular formula C25H25N9O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• PubChem CID: 171604026
• Molecular Formula: C25H25N9O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.23
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-n3ccnc3C)cn2)c1OC
• InChI: InChI=1S/C25H25N9O3/c1-14-27-9-10-34(14)16-12-28-23(29-13-16)17-5-4-6-18(22(17)37-3)30-19-11-20(31-24(35)15-7-8-15)32-33-21(19)25(36)26-2/h4-6,9-13,15H,7-8H2,1-3H3,(H,26,36)(H2,30,31,32,35)/i2D3
• InChIKey: AHXOFUZGUHJIAW-BMSJAHLVSA-N
• XLogP: 2.89
• TPSA: 148.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 171604026) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(-n3ccnc3C)cn2)c1OC.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

The InChIKey is AHXOFUZGUHJIAW-BMSJAHLVSA-N. The full InChI is InChI=1S/C25H25N9O3/c1-14-27-9-10-34(14)16-12-28-23(29-13-16)17-5-4-6-18(22(17)37-3)30-19-11-20(31-24(35)15-7-8-15)32-33-21(19)25(36)26-2/h4-6,9-13,15H,7-8H2,1-3H3,(H,26,36)(H2,30,31,32,35)/i2D3.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(2-methylimidazol-1-yl)pyrimidin-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 171604026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).