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

C28H33ClN8 — CID 155514504

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

N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 155514504) has the molecular formula C28H33ClN8 and a molecular weight of 517.08 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 155514504
• Molecular Formula: C28H33ClN8
• Molecular Weight: 517.08 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
• SMILES: Cc1cc(N2CCN(C)CC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1
• InChI: InChI=1S/C28H33ClN8/c1-21-18-27(36-16-14-35(2)15-17-36)34-28(33-21)37(20-23-6-3-4-10-30-23)13-5-11-31-25-9-12-32-26-19-22(29)7-8-24(25)26/h3-4,6-10,12,18-19H,5,11,13-17,20H2,1-2H3,(H,31,32)
• InChIKey: GUGCRXBWLOBPDS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.08
LogP ≤ 5	4.64
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-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine (CID 155514504) is N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine.

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

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is Cc1cc(N2CCN(C)CC2)nc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2ccccn2)n1.

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

The InChIKey is GUGCRXBWLOBPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8/c1-21-18-27(36-16-14-35(2)15-17-36)34-28(33-21)37(20-23-6-3-4-10-30-23)13-5-11-31-25-9-12-32-26-19-22(29)7-8-24(25)26/h3-4,6-10,12,18-19H,5,11,13-17,20H2,1-2H3,(H,31,32).

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

N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 517.08 g/mol, XLogP of 4.64, 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'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155514504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).