2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid

C₂₂H₂₁N₇O₅ — CID 157028739

About 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid (PubChem CID 157028739) has the molecular formula C₂₂H₂₁N₇O₅ and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
• PubChem CID: 157028739
• Molecular Formula: C₂₂H₂₁N₇O₅
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.18
• IUPAC Name: 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)O)cn2)c1OC
• InChI: InChI=1S/C22H21N7O5/c1-23-21(31)17-15(8-16(28-29-17)27-20(30)11-6-7-11)26-14-5-3-4-13(18(14)34-2)19-24-9-12(10-25-19)22(32)33/h3-5,8-11H,6-7H2,1-2H3,(H,23,31)(H,32,33)(H2,26,27,28,30)/i1D3
• InChIKey: JNEBPZDAZQNMTP-FIBGUPNXSA-N
• XLogP: 2.09
• TPSA: 168.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid (CID 157028739) is 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid is [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)O)cn2)c1OC.

What is the InChIKey of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?

The InChIKey is JNEBPZDAZQNMTP-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H21N7O5/c1-23-21(31)17-15(8-16(28-29-17)27-20(30)11-6-7-11)26-14-5-3-4-13(18(14)34-2)19-24-9-12(10-25-19)22(32)33/h3-5,8-11H,6-7H2,1-2H3,(H,23,31)(H,32,33)(H2,26,27,28,30)/i1D3.

What are the key properties of 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid?

2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157028739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157028739 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.