N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C35H46ClN7O — CID 155533540

About N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155533540) has the molecular formula C35H46ClN7O and a molecular weight of 616.25 g/mol. Its IUPAC name is N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 155533540
• Molecular Formula: C35H46ClN7O
• Molecular Weight: 616.25 g/mol
• Exact Mass: 615.35
• IUPAC Name: N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cnc21
• InChI: InChI=1S/C35H46ClN7O/c1-2-43-34-28(23-40-43)33(41-25-13-7-6-8-14-25)29(22-39-34)35(44)38-20-12-5-3-4-11-19-37-32-26-15-9-10-16-30(26)42-31-18-17-24(36)21-27(31)32/h17-18,21-23,25H,2-16,19-20H2,1H3,(H,37,42)(H,38,44)(H,39,41)
• InChIKey: WQXZKYQBALBJPZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.25
LogP ≤ 5	8.07
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-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 155533540) is N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cnc21.

What is the InChIKey of N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is WQXZKYQBALBJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN7O/c1-2-43-34-28(23-40-43)33(41-25-13-7-6-8-14-25)29(22-39-34)35(44)38-20-12-5-3-4-11-19-37-32-26-15-9-10-16-30(26)42-31-18-17-24(36)21-27(31)32/h17-18,21-23,25H,2-16,19-20H2,1H3,(H,37,42)(H,38,44)(H,39,41).

What are the key properties of N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 616.25 g/mol, XLogP of 8.07, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155533540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).