N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C34H44ClN7O — CID 155543476

About N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155543476) has the molecular formula C34H44ClN7O and a molecular weight of 602.23 g/mol. Its IUPAC name is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 155543476
• Molecular Formula: C34H44ClN7O
• Molecular Weight: 602.23 g/mol
• Exact Mass: 601.33
• IUPAC Name: N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
• InChI: InChI=1S/C34H44ClN7O/c1-2-42-33-27(22-39-42)32(40-24-12-6-5-7-13-24)28(21-38-33)34(43)37-19-11-4-3-10-18-36-31-25-14-8-9-15-29(25)41-30-20-23(35)16-17-26(30)31/h16-17,20-22,24H,2-15,18-19H2,1H3,(H,36,41)(H,37,43)(H,38,40)
• InChIKey: ISLRWTXXFRBTMH-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.23
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 155543476) is N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21.

What is the InChIKey of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is ISLRWTXXFRBTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN7O/c1-2-42-33-27(22-39-42)32(40-24-12-6-5-7-13-24)28(21-38-33)34(43)37-19-11-4-3-10-18-36-31-25-14-8-9-15-29(25)41-30-20-23(35)16-17-26(30)31/h16-17,20-22,24H,2-15,18-19H2,1H3,(H,36,41)(H,37,43)(H,38,40).

What are the key properties of N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 602.23 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).