4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

C38H47ClFN7O3 — CID 87564679

IUPAC4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
SMILESCCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIInChI=1S/C23H30ClN3O.C15H17FN4O2/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
InChIKeyXJXXDPKIVNAWKR-UHFFFAOYSA-N
MW704.29 g/mol
LogP8.96
Rot. Bonds14

About 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate

4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate (PubChem CID 87564679) has the molecular formula C38H47ClFN7O3 and a molecular weight of 704.29 g/mol. Its IUPAC name is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
PubChem CID87564679
Molecular FormulaC38H47ClFN7O3
Molecular Weight704.29 g/mol
Exact Mass703.34
IUPAC Name4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
SMILESCCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
InChIInChI=1S/C23H30ClN3O.C15H17FN4O2/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
InChIKeyXJXXDPKIVNAWKR-UHFFFAOYSA-N
XLogP8.96
TPSA126.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.29
LogP ≤ 58.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
1,4-Butanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151378
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-methylpropane-1,3-diamine
CID 44422529
N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
CID 71511622
(2S)-2-amino-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propanamide
CID 44450734
Bis-N,N'''(6-chloro-2-methoxyacridin-9-yl)spermine
CID 151377
1,3-Propanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151379
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine
CID 431518
6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine
CID 11512936
6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine
CID 11854499
6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine
CID 11975333
6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 11975445

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The IUPAC name of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate (CID 87564679) is 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The canonical SMILES for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate is CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.
What is the InChIKey of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
The InChIKey is XJXXDPKIVNAWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O.C15H17FN4O2/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20).
What are the key properties of 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate?
4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate has a molecular weight of 704.29 g/mol, XLogP of 8.96, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 87564679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).