4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

C35H43N9O — CID 122191851

About 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (PubChem CID 122191851) has the molecular formula C35H43N9O and a molecular weight of 605.79 g/mol. Its IUPAC name is 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
• PubChem CID: 122191851
• Molecular Formula: C35H43N9O
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.36
• IUPAC Name: 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide
• SMILES: CCN(C(=O)c1ccc(CNc2nc(NCN3CCN(C)CC3)nc(N3CCCc4ccccc43)n2)cc1)c1cccc(C)c1
• InChI: InChI=1S/C35H43N9O/c1-4-43(30-12-7-9-26(2)23-30)32(45)29-16-14-27(15-17-29)24-36-33-38-34(37-25-42-21-19-41(3)20-22-42)40-35(39-33)44-18-8-11-28-10-5-6-13-31(28)44/h5-7,9-10,12-17,23H,4,8,11,18-22,24-25H2,1-3H3,(H2,36,37,38,39,40)
• InChIKey: RUYCJSZYSSBCCM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 92.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?

The IUPAC name of 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide (CID 122191851) is 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide.

What is the SMILES notation for 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?

The canonical SMILES for 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccc(CNc2nc(NCN3CCN(C)CC3)nc(N3CCCc4ccccc43)n2)cc1)c1cccc(C)c1.

What is the InChIKey of 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?

The InChIKey is RUYCJSZYSSBCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O/c1-4-43(30-12-7-9-26(2)23-30)32(45)29-16-14-27(15-17-29)24-36-33-38-34(37-25-42-21-19-41(3)20-22-42)40-35(39-33)44-18-8-11-28-10-5-6-13-31(28)44/h5-7,9-10,12-17,23H,4,8,11,18-22,24-25H2,1-3H3,(H2,36,37,38,39,40).

What are the key properties of 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide?

4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide has a molecular weight of 605.79 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-methylpiperazin-1-yl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 122191851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).