N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide

C41H43ClN12O2 — CID 171349185

IUPACN-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC/C=N/CCCCNC(=O)c3cccc4c(NCCCCNc5nc(N)nc(N)n5)c5ccccc5nc34)c2c1
InChIInChI=1S/C41H43ClN12O2/c1-56-26-14-16-33-31(24-26)36(28-15-13-25(42)23-34(28)50-33)47-22-21-45-17-4-5-19-48-38(55)30-11-8-10-29-35(27-9-2-3-12-32(27)51-37(29)30)46-18-6-7-20-49-41-53-39(43)52-40(44)54-41/h2-3,8-16,21,23-24H,4-7,17-20,22H2,1H3,(H,46,51)(H,47,50)(H,48,55)(H5,43,44,49,52,53,54)/b45-21+
InChIKeyLXXDRDDQYLOGOR-RMCBMONJSA-N
MW771.33 g/mol
LogP7.10
Rot. Bonds17

About N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide

N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide (PubChem CID 171349185) has the molecular formula C41H43ClN12O2 and a molecular weight of 771.33 g/mol. Its IUPAC name is N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide
PubChem CID171349185
Molecular FormulaC41H43ClN12O2
Molecular Weight771.33 g/mol
Exact Mass770.33
IUPAC NameN-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC/C=N/CCCCNC(=O)c3cccc4c(NCCCCNc5nc(N)nc(N)n5)c5ccccc5nc34)c2c1
InChIInChI=1S/C41H43ClN12O2/c1-56-26-14-16-33-31(24-26)36(28-15-13-25(42)23-34(28)50-33)47-22-21-45-17-4-5-19-48-38(55)30-11-8-10-29-35(27-9-2-3-12-32(27)51-37(29)30)46-18-6-7-20-49-41-53-39(43)52-40(44)54-41/h2-3,8-16,21,23-24H,4-7,17-20,22H2,1H3,(H,46,51)(H,47,50)(H,48,55)(H5,43,44,49,52,53,54)/b45-21+
InChIKeyLXXDRDDQYLOGOR-RMCBMONJSA-N
XLogP7.10
TPSA203.27 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500771.33
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide (CID 171349185) is N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide is COc1ccc2nc3cc(Cl)ccc3c(NC/C=N/CCCCNC(=O)c3cccc4c(NCCCCNc5nc(N)nc(N)n5)c5ccccc5nc34)c2c1.
What is the InChIKey of N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide?
The InChIKey is LXXDRDDQYLOGOR-RMCBMONJSA-N. The full InChI is InChI=1S/C41H43ClN12O2/c1-56-26-14-16-33-31(24-26)36(28-15-13-25(42)23-34(28)50-33)47-22-21-45-17-4-5-19-48-38(55)30-11-8-10-29-35(27-9-2-3-12-32(27)51-37(29)30)46-18-6-7-20-49-41-53-39(43)52-40(44)54-41/h2-3,8-16,21,23-24H,4-7,17-20,22H2,1H3,(H,46,51)(H,47,50)(H,48,55)(H5,43,44,49,52,53,54)/b45-21+.
What are the key properties of N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide?
N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide has a molecular weight of 771.33 g/mol, XLogP of 7.10, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butyl]-9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-4-carboxamide is sourced from PubChem (CID 171349185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).