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

C32H40ClN7O — CID 155523628

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

N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155523628) has the molecular formula C32H40ClN7O and a molecular weight of 574.17 g/mol. Its IUPAC name is N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 155523628
• Molecular Formula: C32H40ClN7O
• Molecular Weight: 574.17 g/mol
• Exact Mass: 573.30
• IUPAC Name: N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
• InChI: InChI=1S/C32H40ClN7O/c1-2-40-31-25(20-37-40)30(38-22-10-4-3-5-11-22)26(19-36-31)32(41)35-17-9-8-16-34-29-23-12-6-7-13-27(23)39-28-18-21(33)14-15-24(28)29/h14-15,18-20,22H,2-13,16-17H2,1H3,(H,34,39)(H,35,41)(H,36,38)
• InChIKey: REZMUAZEBVJSAG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.17
LogP ≤ 5	6.90
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-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 155523628) is N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

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

The canonical SMILES for N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21.

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

The InChIKey is REZMUAZEBVJSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7O/c1-2-40-31-25(20-37-40)30(38-22-10-4-3-5-11-22)26(19-36-31)32(41)35-17-9-8-16-34-29-23-12-6-7-13-27(23)39-28-18-21(33)14-15-24(28)29/h14-15,18-20,22H,2-13,16-17H2,1H3,(H,34,39)(H,35,41)(H,36,38).

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

N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 574.17 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155523628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).