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

C29H29ClN8 — CID 51041259

IUPAC6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(Nc2ccc(C)cc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C29H29ClN8/c1-3-4-16-32-27-36-28(34-22-8-5-19(2)6-9-22)38-29(37-27)35-23-12-10-21(11-13-23)33-25-15-17-31-26-18-20(30)7-14-24(25)26/h5-15,17-18H,3-4,16H2,1-2H3,(H,31,33)(H3,32,34,35,36,37,38)
InChIKeyVZTRJYJLZJMDBO-UHFFFAOYSA-N
MW525.06 g/mol
LogP7.82
Rot. Bonds10

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

6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 51041259) has the molecular formula C29H29ClN8 and a molecular weight of 525.06 g/mol. Its IUPAC name is 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID51041259
Molecular FormulaC29H29ClN8
Molecular Weight525.06 g/mol
Exact Mass524.22
IUPAC Name6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCNc1nc(Nc2ccc(C)cc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C29H29ClN8/c1-3-4-16-32-27-36-28(34-22-8-5-19(2)6-9-22)38-29(37-27)35-23-12-10-21(11-13-23)33-25-15-17-31-26-18-20(30)7-14-24(25)26/h5-15,17-18H,3-4,16H2,1-2H3,(H,31,33)(H3,32,34,35,36,37,38)
InChIKeyVZTRJYJLZJMDBO-UHFFFAOYSA-N
XLogP7.82
TPSA99.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 51041259) is 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is CCCCNc1nc(Nc2ccc(C)cc2)nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)n1.
What is the InChIKey of 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VZTRJYJLZJMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8/c1-3-4-16-32-27-36-28(34-22-8-5-19(2)6-9-22)38-29(37-27)35-23-12-10-21(11-13-23)33-25-15-17-31-26-18-20(30)7-14-24(25)26/h5-15,17-18H,3-4,16H2,1-2H3,(H,31,33)(H3,32,34,35,36,37,38).
What are the key properties of 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine?
6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 525.06 g/mol, XLogP of 7.82, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 51041259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).