6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C30H35ClFN9 — CID 44563256

About 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 44563256) has the molecular formula C30H35ClFN9 and a molecular weight of 576.12 g/mol. Its IUPAC name is 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 44563256
• Molecular Formula: C30H35ClFN9
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.27
• IUPAC Name: 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: Fc1ccc(Nc2nc(NC3CCCCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1
• InChI: InChI=1S/C30H35ClFN9/c31-21-6-11-25-26(12-13-33-27(25)20-21)34-14-15-40-16-18-41(19-17-40)30-38-28(35-23-4-2-1-3-5-23)37-29(39-30)36-24-9-7-22(32)8-10-24/h6-13,20,23H,1-5,14-19H2,(H,33,34)(H2,35,36,37,38,39)
• InChIKey: YMGVGXIMDPLIFM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 94.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 44563256) is 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Fc1ccc(Nc2nc(NC3CCCCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)cc1.

What is the InChIKey of 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

The InChIKey is YMGVGXIMDPLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN9/c31-21-6-11-25-26(12-13-33-27(25)20-21)34-14-15-40-16-18-41(19-17-40)30-38-28(35-23-4-2-1-3-5-23)37-29(39-30)36-24-9-7-22(32)8-10-24/h6-13,20,23H,1-5,14-19H2,(H,33,34)(H2,35,36,37,38,39).

What are the key properties of 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?

6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 576.12 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]-2-N-cyclohexyl-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 44563256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).