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

C27H32ClN7S — CID 155554235

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

N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155554235) has the molecular formula C27H32ClN7S and a molecular weight of 522.12 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 155554235
• Molecular Formula: C27H32ClN7S
• Molecular Weight: 522.12 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• SMILES: Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C27H32ClN7S/c1-20-17-26(32-27(31-20)34-14-12-33(2)13-15-34)35(19-22-5-3-16-36-22)11-4-9-29-24-8-10-30-25-18-21(28)6-7-23(24)25/h3,5-8,10,16-18H,4,9,11-15,19H2,1-2H3,(H,29,30)
• InChIKey: HEZPBFIFOCGEEI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.12
LogP ≤ 5	5.31
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'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155554235) is N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

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

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCN(C)CC2)n1.

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

The InChIKey is HEZPBFIFOCGEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7S/c1-20-17-26(32-27(31-20)34-14-12-33(2)13-15-34)35(19-22-5-3-16-36-22)11-4-9-29-24-8-10-30-25-18-21(28)6-7-23(24)25/h3,5-8,10,16-18H,4,9,11-15,19H2,1-2H3,(H,29,30).

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

N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 522.12 g/mol, XLogP of 5.31, 9 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'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155554235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).