2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine

C34H36ClN9O — CID 90666717

About 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 90666717) has the molecular formula C34H36ClN9O and a molecular weight of 622.18 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 90666717
• Molecular Formula: C34H36ClN9O
• Molecular Weight: 622.18 g/mol
• Exact Mass: 621.27
• IUPAC Name: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccc2c(Nc3ccc(Nc4nc(NCCCN5CCOCC5)nc(N5CCCc6ccccc65)n4)cc3)ccnc2c1
• InChI: InChI=1S/C34H36ClN9O/c35-25-8-13-28-29(14-16-36-30(28)23-25)38-26-9-11-27(12-10-26)39-33-40-32(37-15-4-17-43-19-21-45-22-20-43)41-34(42-33)44-18-3-6-24-5-1-2-7-31(24)44/h1-2,5,7-14,16,23H,3-4,6,15,17-22H2,(H,36,38)(H2,37,39,40,41,42)
• InChIKey: MDFQBNGKUVMXOV-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 103.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.18
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine (CID 90666717) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine is Clc1ccc2c(Nc3ccc(Nc4nc(NCCCN5CCOCC5)nc(N5CCCc6ccccc65)n4)cc3)ccnc2c1.

What is the InChIKey of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is MDFQBNGKUVMXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN9O/c35-25-8-13-28-29(14-16-36-30(28)23-25)38-26-9-11-27(12-10-26)39-33-40-32(37-15-4-17-43-19-21-45-22-20-43)41-34(42-33)44-18-3-6-24-5-1-2-7-31(24)44/h1-2,5,7-14,16,23H,3-4,6,15,17-22H2,(H,36,38)(H2,37,39,40,41,42).

What are the key properties of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine?

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 622.18 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(3,4-dihydro-2H-quinolin-1-yl)-4-N-(3-morpholin-4-ylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90666717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).