1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C21H28ClN7O — CID 10181080

About 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10181080) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

• Compound Name: 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
• PubChem CID: 10181080
• Molecular Formula: C21H28ClN7O
• Molecular Weight: 429.96 g/mol
• Exact Mass: 429.20
• IUPAC Name: 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
• SMILES: CCCCCCc1cc(NC(=O)NNc2cc(C)c3c(C)nn(C)c3n2)cc(Cl)n1
• InChI: InChI=1S/C21H28ClN7O/c1-5-6-7-8-9-15-11-16(12-17(22)23-15)24-21(30)27-26-18-10-13(2)19-14(3)28-29(4)20(19)25-18/h10-12H,5-9H2,1-4H3,(H,25,26)(H2,23,24,27,30)
• InChIKey: PWPHPPAVEVSROR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.96
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The IUPAC name of 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10181080) is 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

What is the SMILES notation for 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The canonical SMILES for 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is CCCCCCc1cc(NC(=O)NNc2cc(C)c3c(C)nn(C)c3n2)cc(Cl)n1.

What is the InChIKey of 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The InChIKey is PWPHPPAVEVSROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O/c1-5-6-7-8-9-15-11-16(12-17(22)23-15)24-21(30)27-26-18-10-13(2)19-14(3)28-29(4)20(19)25-18/h10-12H,5-9H2,1-4H3,(H,25,26)(H2,23,24,27,30).

What are the key properties of 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 429.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 10181080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).