5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide

C22H25N7O2 — CID 175722274

About 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide

5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 175722274) has the molecular formula C22H25N7O2 and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 175722274
• Molecular Formula: C22H25N7O2
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.23
• IUPAC Name: 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc3c(cc2OC)CCN(C)C3)nc1Nc1ccccc1
• InChI: InChI=1S/C22H25N7O2/c1-23-21(30)19-20(24-16-7-5-4-6-8-16)26-22(28-27-19)25-17-11-15-13-29(2)10-9-14(15)12-18(17)31-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,30)(H2,24,25,26,28)/i1D3
• InChIKey: YFYKQMSYLGVECG-FIBGUPNXSA-N
• XLogP: 2.71
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide (CID 175722274) is 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc3c(cc2OC)CCN(C)C3)nc1Nc1ccccc1.

What is the InChIKey of 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?

The InChIKey is YFYKQMSYLGVECG-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-23-21(30)19-20(24-16-7-5-4-6-8-16)26-22(28-27-19)25-17-11-15-13-29(2)10-9-14(15)12-18(17)31-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,30)(H2,24,25,26,28)/i1D3.

What are the key properties of 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide?

5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 175722274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).