4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C31H32ClN9O — CID 90666707

About 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 90666707) has the molecular formula C31H32ClN9O and a molecular weight of 582.11 g/mol. Its IUPAC name is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 90666707
• Molecular Formula: C31H32ClN9O
• Molecular Weight: 582.11 g/mol
• Exact Mass: 581.24
• IUPAC Name: 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
• SMILES: CCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(Nc3cccc(OC)c3)n2)CC1
• InChI: InChI=1S/C31H32ClN9O/c1-3-40-15-17-41(18-16-40)31-38-29(37-30(39-31)36-24-5-4-6-25(20-24)42-2)35-23-10-8-22(9-11-23)34-27-13-14-33-28-19-21(32)7-12-26(27)28/h4-14,19-20H,3,15-18H2,1-2H3,(H,33,34)(H2,35,36,37,38,39)
• InChIKey: ZOFNTXLFHUNWDI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 103.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.11
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 90666707) is 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(Nc3cccc(OC)c3)n2)CC1.

What is the InChIKey of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is ZOFNTXLFHUNWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN9O/c1-3-40-15-17-41(18-16-40)31-38-29(37-30(39-31)36-24-5-4-6-25(20-24)42-2)35-23-10-8-22(9-11-23)34-27-13-14-33-28-19-21(32)7-12-26(27)28/h4-14,19-20H,3,15-18H2,1-2H3,(H,33,34)(H2,35,36,37,38,39).

What are the key properties of 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine?

4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 582.11 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90666707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).