1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine

C27H32ClN11O — CID 10370609

IUPAC1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN/C(N)=N/CCCn3cnc4c(N)nc(N)nc43)c2c1
InChIInChI=1S/C27H32ClN11O/c1-40-17-6-8-20-19(14-17)22(18-7-5-16(28)13-21(18)36-20)32-9-2-3-10-33-26(30)34-11-4-12-39-15-35-23-24(29)37-27(31)38-25(23)39/h5-8,13-15H,2-4,9-12H2,1H3,(H,32,36)(H3,30,33,34)(H4,29,31,37,38)
InChIKeyTVLFGJXVTJSOER-UHFFFAOYSA-N
MW562.08 g/mol
LogP3.54
Rot. Bonds11

About 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine

1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine (PubChem CID 10370609) has the molecular formula C27H32ClN11O and a molecular weight of 562.08 g/mol. Its IUPAC name is 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine
PubChem CID10370609
Molecular FormulaC27H32ClN11O
Molecular Weight562.08 g/mol
Exact Mass561.25
IUPAC Name1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCN/C(N)=N/CCCn3cnc4c(N)nc(N)nc43)c2c1
InChIInChI=1S/C27H32ClN11O/c1-40-17-6-8-20-19(14-17)22(18-7-5-16(28)13-21(18)36-20)32-9-2-3-10-33-26(30)34-11-4-12-39-15-35-23-24(29)37-27(31)38-25(23)39/h5-8,13-15H,2-4,9-12H2,1H3,(H,32,36)(H3,30,33,34)(H4,29,31,37,38)
InChIKeyTVLFGJXVTJSOER-UHFFFAOYSA-N
XLogP3.54
TPSA180.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.08
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine?
The IUPAC name of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine (CID 10370609) is 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine.
What is the SMILES notation for 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine?
The canonical SMILES for 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCN/C(N)=N/CCCn3cnc4c(N)nc(N)nc43)c2c1.
What is the InChIKey of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine?
The InChIKey is TVLFGJXVTJSOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN11O/c1-40-17-6-8-20-19(14-17)22(18-7-5-16(28)13-21(18)36-20)32-9-2-3-10-33-26(30)34-11-4-12-39-15-35-23-24(29)37-27(31)38-25(23)39/h5-8,13-15H,2-4,9-12H2,1H3,(H,32,36)(H3,30,33,34)(H4,29,31,37,38).
What are the key properties of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine?
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine has a molecular weight of 562.08 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-2-[3-(2,6-diaminopurin-9-yl)propyl]guanidine is sourced from PubChem (CID 10370609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).