4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)

C82H103ClN24O3 — CID 159016580

IUPAC4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)
SMILESCOc1cc(Nc2nc(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)nc(N3CCCCC3)n2)cc(OC)c1.Cc1ccc2c(NCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1.Cc1ccc2c(NCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1
InChIInChI=1S/C32H35ClN8O3.2C25H34N8/c1-42-22-8-10-27-26(19-22)29(25-9-7-20(33)15-28(25)37-27)34-11-12-35-30-38-31(40-32(39-30)41-13-5-4-6-14-41)36-21-16-23(43-2)18-24(17-21)44-3;2*1-18-10-11-20-21(12-13-26-22(20)16-18)27-17-28-23-30-24(29-19-8-4-2-5-9-19)32-25(31-23)33-14-6-3-7-15-33/h7-10,15-19H,4-6,11-14H2,1-3H3,(H,34,37)(H2,35,36,38,39,40);2*10-13,16,19H,2-9,14-15,17H2,1H3,(H,26,27)(H2,28,29,30,31,32)
InChIKeyJTDZNTLOUXHEFJ-UHFFFAOYSA-N
MW1508.34 g/mol
LogP16.40
Rot. Bonds25

About 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)

4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine) (PubChem CID 159016580) has the molecular formula C82H103ClN24O3 and a molecular weight of 1508.34 g/mol. Its IUPAC name is 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine).

Molecular Properties

Compound Name4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)
PubChem CID159016580
Molecular FormulaC82H103ClN24O3
Molecular Weight1508.34 g/mol
Exact Mass1506.83
IUPAC Name4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)
SMILESCOc1cc(Nc2nc(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)nc(N3CCCCC3)n2)cc(OC)c1.Cc1ccc2c(NCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1.Cc1ccc2c(NCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1
InChIInChI=1S/C32H35ClN8O3.2C25H34N8/c1-42-22-8-10-27-26(19-22)29(25-9-7-20(33)15-28(25)37-27)34-11-12-35-30-38-31(40-32(39-30)41-13-5-4-6-14-41)36-21-16-23(43-2)18-24(17-21)44-3;2*1-18-10-11-20-21(12-13-26-22(20)16-18)27-17-28-23-30-24(29-19-8-4-2-5-9-19)32-25(31-23)33-14-6-3-7-15-33/h7-10,15-19H,4-6,11-14H2,1-3H3,(H,34,37)(H2,35,36,38,39,40);2*10-13,16,19H,2-9,14-15,17H2,1H3,(H,26,27)(H2,28,29,30,31,32)
InChIKeyJTDZNTLOUXHEFJ-UHFFFAOYSA-N
XLogP16.40
TPSA300.36 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001508.34
LogP ≤ 516.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)?
The IUPAC name of 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine) (CID 159016580) is 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine).
What is the SMILES notation for 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)?
The canonical SMILES for 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine) is COc1cc(Nc2nc(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)nc(N3CCCCC3)n2)cc(OC)c1.Cc1ccc2c(NCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1.Cc1ccc2c(NCNc3nc(NC4CCCCC4)nc(N4CCCCC4)n3)ccnc2c1.
What is the InChIKey of 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)?
The InChIKey is JTDZNTLOUXHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O3.2C25H34N8/c1-42-22-8-10-27-26(19-22)29(25-9-7-20(33)15-28(25)37-27)34-11-12-35-30-38-31(40-32(39-30)41-13-5-4-6-14-41)36-21-16-23(43-2)18-24(17-21)44-3;2*1-18-10-11-20-21(12-13-26-22(20)16-18)27-17-28-23-30-24(29-19-8-4-2-5-9-19)32-25(31-23)33-14-6-3-7-15-33/h7-10,15-19H,4-6,11-14H2,1-3H3,(H,34,37)(H2,35,36,38,39,40);2*10-13,16,19H,2-9,14-15,17H2,1H3,(H,26,27)(H2,28,29,30,31,32).
What are the key properties of 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine)?
4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine) has a molecular weight of 1508.34 g/mol, XLogP of 16.40, 25 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethyl]-2-N-(3,5-dimethoxyphenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;bis(2-N-cyclohexyl-4-N-[[(7-methylquinolin-4-yl)amino]methyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine) is sourced from PubChem (CID 159016580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).