1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine

C32H32ClN9 — CID 90666718

About 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine

1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine (PubChem CID 90666718) has the molecular formula C32H32ClN9 and a molecular weight of 578.12 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine
• PubChem CID: 90666718
• Molecular Formula: C32H32ClN9
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.25
• IUPAC Name: 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine
• SMILES: CN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCc4ccccc4C3)n2)CC1
• InChI: InChI=1S/C32H32ClN9/c1-40-16-18-41(19-17-40)31-37-30(38-32(39-31)42-15-13-22-4-2-3-5-23(22)21-42)36-26-9-7-25(8-10-26)35-28-12-14-34-29-20-24(33)6-11-27(28)29/h2-12,14,20H,13,15-19,21H2,1H3,(H,34,35)(H,36,37,38,39)
• InChIKey: SVLWWANZVMJUMJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 85.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine (CID 90666718) is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine.

What is the SMILES notation for 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The canonical SMILES for 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine is CN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCc4ccccc4C3)n2)CC1.

What is the InChIKey of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The InChIKey is SVLWWANZVMJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN9/c1-40-16-18-41(19-17-40)31-37-30(38-32(39-31)42-15-13-22-4-2-3-5-23(22)21-42)36-26-9-7-25(8-10-26)35-28-12-14-34-29-20-24(33)6-11-27(28)29/h2-12,14,20H,13,15-19,21H2,1H3,(H,34,35)(H,36,37,38,39).

What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine?

1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine has a molecular weight of 578.12 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 90666718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).