4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C32H34ClN9O — CID 51041052

IUPAC4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccccc1Nc1nc(NCCCN2CCOCC2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C32H34ClN9O/c1-22-5-2-3-6-27(22)38-32-40-30(35-14-4-16-42-17-19-43-20-18-42)39-31(41-32)37-25-10-8-24(9-11-25)36-28-13-15-34-29-21-23(33)7-12-26(28)29/h2-3,5-13,15,21H,4,14,16-20H2,1H3,(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyJRSHCOWPGZTVIG-UHFFFAOYSA-N
MW596.14 g/mol
LogP6.75
Rot. Bonds11

About 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 51041052) has the molecular formula C32H34ClN9O and a molecular weight of 596.14 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID51041052
Molecular FormulaC32H34ClN9O
Molecular Weight596.14 g/mol
Exact Mass595.26
IUPAC Name4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccccc1Nc1nc(NCCCN2CCOCC2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C32H34ClN9O/c1-22-5-2-3-6-27(22)38-32-40-30(35-14-4-16-42-17-19-43-20-18-42)39-31(41-32)37-25-10-8-24(9-11-25)36-28-13-15-34-29-21-23(33)7-12-26(28)29/h2-3,5-13,15,21H,4,14,16-20H2,1H3,(H,34,36)(H3,35,37,38,39,40,41)
InChIKeyJRSHCOWPGZTVIG-UHFFFAOYSA-N
XLogP6.75
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.14
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 51041052) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccccc1Nc1nc(NCCCN2CCOCC2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1.
What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JRSHCOWPGZTVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN9O/c1-22-5-2-3-6-27(22)38-32-40-30(35-14-4-16-42-17-19-43-20-18-42)39-31(41-32)37-25-10-8-24(9-11-25)36-28-13-15-34-29-21-23(33)7-12-26(28)29/h2-3,5-13,15,21H,4,14,16-20H2,1H3,(H,34,36)(H3,35,37,38,39,40,41).
What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 596.14 g/mol, XLogP of 6.75, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 51041052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).