1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine

C23H28N8O — CID 86677313

About 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine (PubChem CID 86677313) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
• PubChem CID: 86677313
• Molecular Formula: C23H28N8O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.24
• IUPAC Name: 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cnn3ccccc23)n1
• InChI: InChI=1S/C23H28N8O/c1-29(2)11-12-30(3)21-14-22(32-4)19(13-17(21)24)28-23-25-9-8-18(27-23)16-15-26-31-10-6-5-7-20(16)31/h5-10,13-15H,11-12,24H2,1-4H3,(H,25,27,28)
• InChIKey: ZLQFTHFKOJAEBL-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 96.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine?

The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine (CID 86677313) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine.

What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine?

The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cnn3ccccc23)n1.

What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine?

The InChIKey is ZLQFTHFKOJAEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-29(2)11-12-30(3)21-14-22(32-4)19(13-17(21)24)28-23-25-9-8-18(27-23)16-15-26-31-10-6-5-7-20(16)31/h5-10,13-15H,11-12,24H2,1-4H3,(H,25,27,28).

What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine?

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine has a molecular weight of 432.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 86677313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).