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

C₃₁H₃₄ClN₉ — CID 51041051

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

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 51041051) has the molecular formula C₃₁H₃₄ClN₉ and a molecular weight of 568.13 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 51041051
• Molecular Formula: C₃₁H₃₄ClN₉
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.26
• IUPAC Name: 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(Nc2ccccc2C)n1
• InChI: InChI=1S/C31H34ClN9/c1-4-41(5-2)19-18-34-29-38-30(40-31(39-29)37-26-9-7-6-8-21(26)3)36-24-13-11-23(12-14-24)35-27-16-17-33-28-20-22(32)10-15-25(27)28/h6-17,20H,4-5,18-19H2,1-3H3,(H,33,35)(H3,34,36,37,38,39,40)
• InChIKey: BSECIBIMQZVVJQ-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 102.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine (CID 51041051) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)CCNc1nc(Nc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)nc(Nc2ccccc2C)n1.

What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is BSECIBIMQZVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN9/c1-4-41(5-2)19-18-34-29-38-30(40-31(39-29)37-26-9-7-6-8-21(26)3)36-24-13-11-23(12-14-24)35-27-16-17-33-28-20-22(32)10-15-25(27)28/h6-17,20H,4-5,18-19H2,1-3H3,(H,33,35)(H3,34,36,37,38,39,40).

What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine?

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 568.13 g/mol, XLogP of 7.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 51041051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51041051 — identifiers, structure, computed properties (public domain)

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