N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

C28H34ClN7S — CID 155514474

About N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155514474) has the molecular formula C28H34ClN7S and a molecular weight of 536.15 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 155514474
• Molecular Formula: C28H34ClN7S
• Molecular Weight: 536.15 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• SMILES: CCN1CCN(c2cc(C)nc(N(CCCNc3ccnc4cc(Cl)ccc34)Cc3cccs3)n2)CC1
• InChI: InChI=1S/C28H34ClN7S/c1-3-34-13-15-35(16-14-34)27-18-21(2)32-28(33-27)36(20-23-6-4-17-37-23)12-5-10-30-25-9-11-31-26-19-22(29)7-8-24(25)26/h4,6-9,11,17-19H,3,5,10,12-16,20H2,1-2H3,(H,30,31)
• InChIKey: HBLPEBJZVGSCDI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.15
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155514474) is N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is CCN1CCN(c2cc(C)nc(N(CCCNc3ccnc4cc(Cl)ccc34)Cc3cccs3)n2)CC1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The InChIKey is HBLPEBJZVGSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7S/c1-3-34-13-15-35(16-14-34)27-18-21(2)32-28(33-27)36(20-23-6-4-17-37-23)12-5-10-30-25-9-11-31-26-19-22(29)7-8-24(25)26/h4,6-9,11,17-19H,3,5,10,12-16,20H2,1-2H3,(H,30,31).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 536.15 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155514474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).