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

C30H36ClN7O — CID 155553883

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

N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155553883) has the molecular formula C30H36ClN7O and a molecular weight of 546.12 g/mol. Its IUPAC name is N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 155553883
• Molecular Formula: C30H36ClN7O
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.27
• IUPAC Name: N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
• InChI: InChI=1S/C30H36ClN7O/c1-2-38-29-23(18-35-38)28(36-20-8-4-3-5-9-20)24(17-34-29)30(39)33-15-14-32-27-21-10-6-7-11-25(21)37-26-16-19(31)12-13-22(26)27/h12-13,16-18,20H,2-11,14-15H2,1H3,(H,32,37)(H,33,39)(H,34,36)
• InChIKey: PUNJQTISEGWDHW-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	6.12
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-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 155553883) is N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

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

The canonical SMILES for N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21.

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

The InChIKey is PUNJQTISEGWDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O/c1-2-38-29-23(18-35-38)28(36-20-8-4-3-5-9-20)24(17-34-29)30(39)33-15-14-32-27-21-10-6-7-11-25(21)37-26-16-19(31)12-13-22(26)27/h12-13,16-18,20H,2-11,14-15H2,1H3,(H,32,37)(H,33,39)(H,34,36).

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

N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 546.12 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155553883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).