4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C25H28N8O — CID 86677317

About 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 86677317) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• PubChem CID: 86677317
• Molecular Formula: C25H28N8O
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.24
• IUPAC Name: 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
• SMILES: COc1cc(N2CC3(CCCN3C)C2)c(N)cc1Nc1nccc(-c2cnn3ccccc23)n1
• InChI: InChI=1S/C25H28N8O/c1-31-10-5-8-25(31)15-32(16-25)22-13-23(34-2)20(12-18(22)26)30-24-27-9-7-19(29-24)17-14-28-33-11-4-3-6-21(17)33/h3-4,6-7,9,11-14H,5,8,10,15-16,26H2,1-2H3,(H,27,29,30)
• InChIKey: IYBPGWXAXNCIGE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 96.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.41
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 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The IUPAC name of 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 86677317) is 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The canonical SMILES for 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is COc1cc(N2CC3(CCCN3C)C2)c(N)cc1Nc1nccc(-c2cnn3ccccc23)n1.

What is the InChIKey of 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

The InChIKey is IYBPGWXAXNCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-31-10-5-8-25(31)15-32(16-25)22-13-23(34-2)20(12-18(22)26)30-24-27-9-7-19(29-24)17-14-28-33-11-4-3-6-21(17)33/h3-4,6-7,9,11-14H,5,8,10,15-16,26H2,1-2H3,(H,27,29,30).

What are the key properties of 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?

4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 456.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 86677317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).