N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride

C27H35Cl2N7S — CID 118728630

About N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride

N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride (PubChem CID 118728630) has the molecular formula C27H35Cl2N7S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
• PubChem CID: 118728630
• Molecular Formula: C27H35Cl2N7S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
• SMILES: CCN(CC)CCCNc1nccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)n1.Cl
• InChI: InChI=1S/C27H34ClN7S.ClH/c1-3-35(4-2)17-5-12-32-27-33-14-11-24(34-27)26-9-7-21(36-26)19-29-15-16-31-23-10-13-30-25-18-20(28)6-8-22(23)25;/h6-11,13-14,18,29H,3-5,12,15-17,19H2,1-2H3,(H,30,31)(H,32,33,34);1H
• InChIKey: BHDHSKDGDSBTHW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

The IUPAC name of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride (CID 118728630) is N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride.

What is the SMILES notation for N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

The canonical SMILES for N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride is CCN(CC)CCCNc1nccc(-c2ccc(CNCCNc3ccnc4cc(Cl)ccc34)s2)n1.Cl.

What is the InChIKey of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

The InChIKey is BHDHSKDGDSBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7S.ClH/c1-3-35(4-2)17-5-12-32-27-33-14-11-24(34-27)26-9-7-21(36-26)19-29-15-16-31-23-10-13-30-25-18-20(28)6-8-22(23)25;/h6-11,13-14,18,29H,3-5,12,15-17,19H2,1-2H3,(H,30,31)(H,32,33,34);1H.

What are the key properties of N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride?

N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride has a molecular weight of 560.60 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 118728630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).