N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine

C27H30ClN9O — CID 15451635

IUPACN-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCN3CCn4c3nc3c(N)ncnc34)c2c1
InChIInChI=1S/C27H30ClN9O/c1-38-18-5-7-21-20(15-18)23(19-6-4-17(28)14-22(19)34-21)31-10-2-8-30-9-3-11-36-12-13-37-26-24(35-27(36)37)25(29)32-16-33-26/h4-7,14-16,30H,2-3,8-13H2,1H3,(H,31,34)(H2,29,32,33)
InChIKeyGNIYUIJKKXAPRF-UHFFFAOYSA-N
MW532.05 g/mol
LogP4.07
Rot. Bonds10

About N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine

N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine (PubChem CID 15451635) has the molecular formula C27H30ClN9O and a molecular weight of 532.05 g/mol. Its IUPAC name is N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine
PubChem CID15451635
Molecular FormulaC27H30ClN9O
Molecular Weight532.05 g/mol
Exact Mass531.23
IUPAC NameN-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCN3CCn4c3nc3c(N)ncnc34)c2c1
InChIInChI=1S/C27H30ClN9O/c1-38-18-5-7-21-20(15-18)23(19-6-4-17(28)14-22(19)34-21)31-10-2-8-30-9-3-11-36-12-13-37-26-24(35-27(36)37)25(29)32-16-33-26/h4-7,14-16,30H,2-3,8-13H2,1H3,(H,31,34)(H2,29,32,33)
InChIKeyGNIYUIJKKXAPRF-UHFFFAOYSA-N
XLogP4.07
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.05
LogP ≤ 54.07
H-Bond Donors ≤ 53
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine?
The IUPAC name of N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine (CID 15451635) is N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine.
What is the SMILES notation for N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine?
The canonical SMILES for N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCN3CCn4c3nc3c(N)ncnc34)c2c1.
What is the InChIKey of N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine?
The InChIKey is GNIYUIJKKXAPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O/c1-38-18-5-7-21-20(15-18)23(19-6-4-17(28)14-22(19)34-21)31-10-2-8-30-9-3-11-36-12-13-37-26-24(35-27(36)37)25(29)32-16-33-26/h4-7,14-16,30H,2-3,8-13H2,1H3,(H,31,34)(H2,29,32,33).
What are the key properties of N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine?
N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine has a molecular weight of 532.05 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7,8-dihydropurino[9,8-a]imidazol-6-yl)propyl]-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine is sourced from PubChem (CID 15451635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).