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

C33H34ClN9 — CID 90666719

About 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine (PubChem CID 90666719) has the molecular formula C33H34ClN9 and a molecular weight of 592.15 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine
• PubChem CID: 90666719
• Molecular Formula: C33H34ClN9
• Molecular Weight: 592.15 g/mol
• Exact Mass: 591.26
• IUPAC Name: 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine
• SMILES: CCN1CCN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCc4ccccc4C3)n2)CC1
• InChI: InChI=1S/C33H34ClN9/c1-2-41-17-19-42(20-18-41)32-38-31(39-33(40-32)43-16-14-23-5-3-4-6-24(23)22-43)37-27-10-8-26(9-11-27)36-29-13-15-35-30-21-25(34)7-12-28(29)30/h3-13,15,21H,2,14,16-20,22H2,1H3,(H,35,36)(H,37,38,39,40)
• InChIKey: QYFFGSUYCSFEIR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 85.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.15
LogP ≤ 5	6.26
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-ethylpiperazin-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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine (CID 90666719) is 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine is CCN1CCN(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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine?

The InChIKey is QYFFGSUYCSFEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN9/c1-2-41-17-19-42(20-18-41)32-38-31(39-33(40-32)43-16-14-23-5-3-4-6-24(23)22-43)37-27-10-8-26(9-11-27)36-29-13-15-35-30-21-25(34)7-12-28(29)30/h3-13,15,21H,2,14,16-20,22H2,1H3,(H,35,36)(H,37,38,39,40).

What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine has a molecular weight of 592.15 g/mol, XLogP of 6.26, 7 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-ethylpiperazin-1-yl)-1,3,5-triazin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 90666719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).