3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol

C32H29ClN8O2 — CID 46879149

IUPAC3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCO)nc(Nc5ccccc5)n4)cc3)c2c1
InChIInChI=1S/C32H29ClN8O2/c1-43-24-13-15-27-26(19-24)29(25-14-8-20(33)18-28(25)38-27)35-22-9-11-23(12-10-22)37-32-40-30(34-16-5-17-42)39-31(41-32)36-21-6-3-2-4-7-21/h2-4,6-15,18-19,42H,5,16-17H2,1H3,(H,35,38)(H3,34,36,37,39,40,41)
InChIKeyFYOMVZLUPUXDOP-UHFFFAOYSA-N
MW593.09 g/mol
LogP7.26
Rot. Bonds11

About 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol

3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol (PubChem CID 46879149) has the molecular formula C32H29ClN8O2 and a molecular weight of 593.09 g/mol. Its IUPAC name is 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol
PubChem CID46879149
Molecular FormulaC32H29ClN8O2
Molecular Weight593.09 g/mol
Exact Mass592.21
IUPAC Name3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCO)nc(Nc5ccccc5)n4)cc3)c2c1
InChIInChI=1S/C32H29ClN8O2/c1-43-24-13-15-27-26(19-24)29(25-14-8-20(33)18-28(25)38-27)35-22-9-11-23(12-10-22)37-32-40-30(34-16-5-17-42)39-31(41-32)36-21-6-3-2-4-7-21/h2-4,6-15,18-19,42H,5,16-17H2,1H3,(H,35,38)(H3,34,36,37,39,40,41)
InChIKeyFYOMVZLUPUXDOP-UHFFFAOYSA-N
XLogP7.26
TPSA129.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.09
LogP ≤ 57.26
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol (CID 46879149) is 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCO)nc(Nc5ccccc5)n4)cc3)c2c1.
What is the InChIKey of 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol?
The InChIKey is FYOMVZLUPUXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN8O2/c1-43-24-13-15-27-26(19-24)29(25-14-8-20(33)18-28(25)38-27)35-22-9-11-23(12-10-22)37-32-40-30(34-16-5-17-42)39-31(41-32)36-21-6-3-2-4-7-21/h2-4,6-15,18-19,42H,5,16-17H2,1H3,(H,35,38)(H3,34,36,37,39,40,41).
What are the key properties of 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol?
3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol has a molecular weight of 593.09 g/mol, XLogP of 7.26, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 46879149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).