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

C33H42ClN7O — CID 155568658

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

N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 155568658) has the molecular formula C33H42ClN7O and a molecular weight of 588.20 g/mol. Its IUPAC name is N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 155568658
• Molecular Formula: C33H42ClN7O
• Molecular Weight: 588.20 g/mol
• Exact Mass: 587.31
• IUPAC Name: N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cnc21
• InChI: InChI=1S/C33H42ClN7O/c1-2-41-32-26(21-38-41)31(39-23-11-5-3-6-12-23)27(20-37-32)33(42)36-18-10-4-9-17-35-30-24-13-7-8-14-28(24)40-29-16-15-22(34)19-25(29)30/h15-16,19-21,23H,2-14,17-18H2,1H3,(H,35,40)(H,36,42)(H,37,39)
• InChIKey: SRXAOMVRMPXVFI-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.20
LogP ≤ 5	7.29
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-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 155568658) is N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

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

The canonical SMILES for N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCNc3c4c(nc5ccc(Cl)cc35)CCCC4)cnc21.

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

The InChIKey is SRXAOMVRMPXVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7O/c1-2-41-32-26(21-38-41)31(39-23-11-5-3-6-12-23)27(20-37-32)33(42)36-18-10-4-9-17-35-30-24-13-7-8-14-28(24)40-29-16-15-22(34)19-25(29)30/h15-16,19-21,23H,2-14,17-18H2,1H3,(H,35,40)(H,36,42)(H,37,39).

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

N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 588.20 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]pentyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 155568658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).