2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

C38H45ClN16O — CID 171348874

IUPAC2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC/C=N/CCCCNc3nc(N)nc(NCCCC/N=C/c4ccc(CNc5nc(N)nc(N)n5)cc4)n3)c2c1
InChIInChI=1S/C38H45ClN16O/c1-56-27-11-13-30-29(21-27)32(28-12-10-26(39)20-31(28)49-30)45-19-18-43-14-2-4-16-46-36-53-35(42)54-37(55-36)47-17-5-3-15-44-22-24-6-8-25(9-7-24)23-48-38-51-33(40)50-34(41)52-38/h6-13,18,20-22H,2-5,14-17,19,23H2,1H3,(H,45,49)(H5,40,41,48,50,51,52)(H4,42,46,47,53,54,55)/b43-18+,44-22+
InChIKeyRJJPZFRNVNIANE-XRIWTFNBSA-N
MW777.34 g/mol
LogP5.46
Rot. Bonds20

About 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine

2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 171348874) has the molecular formula C38H45ClN16O and a molecular weight of 777.34 g/mol. Its IUPAC name is 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID171348874
Molecular FormulaC38H45ClN16O
Molecular Weight777.34 g/mol
Exact Mass776.37
IUPAC Name2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC/C=N/CCCCNc3nc(N)nc(NCCCC/N=C/c4ccc(CNc5nc(N)nc(N)n5)cc4)n3)c2c1
InChIInChI=1S/C38H45ClN16O/c1-56-27-11-13-30-29(21-27)32(28-12-10-26(39)20-31(28)49-30)45-19-18-43-14-2-4-16-46-36-53-35(42)54-37(55-36)47-17-5-3-15-44-22-24-6-8-25(9-7-24)23-48-38-51-33(40)50-34(41)52-38/h6-13,18,20-22H,2-5,14-17,19,23H2,1H3,(H,45,49)(H5,40,41,48,50,51,52)(H4,42,46,47,53,54,55)/b43-18+,44-22+
InChIKeyRJJPZFRNVNIANE-XRIWTFNBSA-N
XLogP5.46
TPSA250.36 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 55.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

(+-)-Quinacrine
CID 237
Quinacrine Dihydrochloride
CID 6239
(R)-quinacrine
CID 446536
N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
(4-Aminobutyl)(3-aminopropyl){3-[(6-chloro-2-methyloxyacridin-9-yl)amino]propyl}amine
CID 470828
1,4-Butanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151378
6-chloro-N-[(4-chlorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-methoxyacridin-9-amine
CID 25003072
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-methylpropane-1,3-diamine
CID 44422529
Acrichin 8
CID 22709
Acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-
CID 406981
1,4-Pentanediamine, N(sup 4)-(2-(2-(2,4-dichlorophenyl)ethenyl)-6-methoxy-4-quinazolinyl)-N(sup 1),N(sup 1)-diethyl-
CID 6047191
N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
CID 71511622

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine (CID 171348874) is 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is COc1ccc2nc3cc(Cl)ccc3c(NC/C=N/CCCCNc3nc(N)nc(NCCCC/N=C/c4ccc(CNc5nc(N)nc(N)n5)cc4)n3)c2c1.
What is the InChIKey of 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RJJPZFRNVNIANE-XRIWTFNBSA-N. The full InChI is InChI=1S/C38H45ClN16O/c1-56-27-11-13-30-29(21-27)32(28-12-10-26(39)20-31(28)49-30)45-19-18-43-14-2-4-16-46-36-53-35(42)54-37(55-36)47-17-5-3-15-44-22-24-6-8-25(9-7-24)23-48-38-51-33(40)50-34(41)52-38/h6-13,18,20-22H,2-5,14-17,19,23H2,1H3,(H,45,49)(H5,40,41,48,50,51,52)(H4,42,46,47,53,54,55)/b43-18+,44-22+.
What are the key properties of 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine?
2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 777.34 g/mol, XLogP of 5.46, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[4-[[4-amino-6-[4-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethylideneamino]butylamino]-1,3,5-triazin-2-yl]amino]butyliminomethyl]phenyl]methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 171348874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).