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

C30H30ClN9 — CID 51041257

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

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 51041257) has the molecular formula C30H30ClN9 and a molecular weight of 552.09 g/mol. Its IUPAC name is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 51041257
• Molecular Formula: C30H30ClN9
• Molecular Weight: 552.09 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(Nc2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCN(C)CC3)n2)cc1
• InChI: InChI=1S/C30H30ClN9/c1-20-3-6-23(7-4-20)34-28-36-29(38-30(37-28)40-17-15-39(2)16-18-40)35-24-10-8-22(9-11-24)33-26-13-14-32-27-19-21(31)5-12-25(26)27/h3-14,19H,15-18H2,1-2H3,(H,32,33)(H2,34,35,36,37,38)
• InChIKey: DRIPUVZVZIMASL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 94.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.09
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 51041257) is 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCN(C)CC3)n2)cc1.

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

The InChIKey is DRIPUVZVZIMASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN9/c1-20-3-6-23(7-4-20)34-28-36-29(38-30(37-28)40-17-15-39(2)16-18-40)35-24-10-8-22(9-11-24)33-26-13-14-32-27-19-21(31)5-12-25(26)27/h3-14,19H,15-18H2,1-2H3,(H,32,33)(H2,34,35,36,37,38).

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

2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 552.09 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 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]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51041257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).