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

C30H32ClN9 — CID 51040629

IUPAC2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C30H32ClN9/c1-3-40(4-2)19-18-33-28-37-29(35-22-8-6-5-7-9-22)39-30(38-28)36-24-13-11-23(12-14-24)34-26-16-17-32-27-20-21(31)10-15-25(26)27/h5-17,20H,3-4,18-19H2,1-2H3,(H,32,34)(H3,33,35,36,37,38,39)
InChIKeyKASDFPKTJBBKGT-UHFFFAOYSA-N
MW554.10 g/mol
LogP7.06
Rot. Bonds12

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

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 51040629) has the molecular formula C30H32ClN9 and a molecular weight of 554.10 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID51040629
Molecular FormulaC30H32ClN9
Molecular Weight554.10 g/mol
Exact Mass553.25
IUPAC Name2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C30H32ClN9/c1-3-40(4-2)19-18-33-28-37-29(35-22-8-6-5-7-9-22)39-30(38-28)36-24-13-11-23(12-14-24)34-26-16-17-32-27-20-21(31)10-15-25(26)27/h5-17,20H,3-4,18-19H2,1-2H3,(H,32,34)(H3,33,35,36,37,38,39)
InChIKeyKASDFPKTJBBKGT-UHFFFAOYSA-N
XLogP7.06
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 51040629) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1.
What is the InChIKey of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is KASDFPKTJBBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9/c1-3-40(4-2)19-18-33-28-37-29(35-22-8-6-5-7-9-22)39-30(38-28)36-24-13-11-23(12-14-24)34-26-16-17-32-27-20-21(31)10-15-25(26)27/h5-17,20H,3-4,18-19H2,1-2H3,(H,32,34)(H3,33,35,36,37,38,39).
What are the key properties of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 554.10 g/mol, XLogP of 7.06, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 51040629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).