2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C23H23IN8 — CID 176916884

About 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 176916884) has the molecular formula C23H23IN8 and a molecular weight of 538.40 g/mol. Its IUPAC name is 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 176916884
• Molecular Formula: C23H23IN8
• Molecular Weight: 538.40 g/mol
• Exact Mass: 538.11
• IUPAC Name: 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: [H]N=C1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)n3ncc(I)c3n2)CC1
• InChI: InChI=1S/C23H23IN8/c24-19-14-28-32-21(19)30-22(29-18-10-8-17(25)9-11-18)31-23(32)27-13-15-4-6-16(7-5-15)20-3-1-2-12-26-20/h1-7,12,14,18,25H,8-11,13H2,(H2,27,29,30,31)/b25-17-
• InChIKey: MGQQMJLGVZQAMR-UQQQWYQISA-N
• XLogP: 4.78
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The IUPAC name of 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 176916884) is 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

What is the SMILES notation for 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The canonical SMILES for 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is [H]N=C1CCC(Nc2nc(NCc3ccc(-c4ccccn4)cc3)n3ncc(I)c3n2)CC1.

What is the InChIKey of 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The InChIKey is MGQQMJLGVZQAMR-UQQQWYQISA-N. The full InChI is InChI=1S/C23H23IN8/c24-19-14-28-32-21(19)30-22(29-18-10-8-17(25)9-11-18)31-23(32)27-13-15-4-6-16(7-5-15)20-3-1-2-12-26-20/h1-7,12,14,18,25H,8-11,13H2,(H2,27,29,30,31)/b25-17-.

What are the key properties of 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 538.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 176916884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).