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

C30H32ClN9 — CID 51041711

IUPAC2-N-[3-[(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(Nc2cccc(Nc3ccnc4cc(Cl)ccc34)c2)n1
InChIInChI=1S/C30H32ClN9/c1-3-40(4-2)18-17-33-28-37-29(35-22-9-6-5-7-10-22)39-30(38-28)36-24-12-8-11-23(20-24)34-26-15-16-32-27-19-21(31)13-14-25(26)27/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,32,34)(H3,33,35,36,37,38,39)
InChIKeyFMIZXUGFADJEEA-UHFFFAOYSA-N
MW554.10 g/mol
LogP7.06
Rot. Bonds12

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

2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 51041711) has the molecular formula C30H32ClN9 and a molecular weight of 554.10 g/mol. Its IUPAC name is 2-N-[3-[(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-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID51041711
Molecular FormulaC30H32ClN9
Molecular Weight554.10 g/mol
Exact Mass553.25
IUPAC Name2-N-[3-[(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(Nc2cccc(Nc3ccnc4cc(Cl)ccc34)c2)n1
InChIInChI=1S/C30H32ClN9/c1-3-40(4-2)18-17-33-28-37-29(35-22-9-6-5-7-10-22)39-30(38-28)36-24-12-8-11-23(20-24)34-26-15-16-32-27-19-21(31)13-14-25(26)27/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,32,34)(H3,33,35,36,37,38,39)
InChIKeyFMIZXUGFADJEEA-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-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

Nsc343227
CID 335083
6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
Dm-1157
CID 25208163
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
4-(3-Chloroanilino)quinazoline
CID 128872
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Ezurpimtrostat
CID 121305180
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
4-N-(3-chlorophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328070
Aminoquinazoline, 18
CID 24863671
N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(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-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 51041711) is 2-N-[3-[(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-[3-[(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-[3-[(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(Nc2cccc(Nc3ccnc4cc(Cl)ccc34)c2)n1.
What is the InChIKey of 2-N-[3-[(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 FMIZXUGFADJEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9/c1-3-40(4-2)18-17-33-28-37-29(35-22-9-6-5-7-10-22)39-30(38-28)36-24-12-8-11-23(20-24)34-26-15-16-32-27-19-21(31)13-14-25(26)27/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,32,34)(H3,33,35,36,37,38,39).
What are the key properties of 2-N-[3-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[3-[(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-[3-[(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 51041711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).