N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine

C43H50Cl4N14 — CID 166938455

About N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine

N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine (PubChem CID 166938455) has the molecular formula C43H50Cl4N14 and a molecular weight of 904.78 g/mol. Its IUPAC name is N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine
• PubChem CID: 166938455
• Molecular Formula: C43H50Cl4N14
• Molecular Weight: 904.78 g/mol
• Exact Mass: 902.31
• IUPAC Name: N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine
• SMILES: CCN1CCN(c2nc(Cl)c(CN3CCN(c4nc(Cl)cc(NCCCNc5ccnc6cc(Cl)ccc56)n4)CC3)c(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1
• InChI: InChI=1S/C43H50Cl4N14/c1-2-58-17-21-61(22-18-58)43-56-40(47)33(41(57-43)53-14-4-12-49-35-10-16-51-37-26-30(45)6-8-32(35)37)28-59-19-23-60(24-20-59)42-54-38(46)27-39(55-42)52-13-3-11-48-34-9-15-50-36-25-29(44)5-7-31(34)36/h5-10,15-16,25-27H,2-4,11-14,17-24,28H2,1H3,(H,48,50)(H,49,51)(H,52,54,55)(H,53,56,57)
• InChIKey: KJBPNBQRJZOLNI-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 138.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.78
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine?

The IUPAC name of N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine (CID 166938455) is N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine.

What is the SMILES notation for N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine?

The canonical SMILES for N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine is CCN1CCN(c2nc(Cl)c(CN3CCN(c4nc(Cl)cc(NCCCNc5ccnc6cc(Cl)ccc56)n4)CC3)c(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1.

What is the InChIKey of N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine?

The InChIKey is KJBPNBQRJZOLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50Cl4N14/c1-2-58-17-21-61(22-18-58)43-56-40(47)33(41(57-43)53-14-4-12-49-35-10-16-51-37-26-30(45)6-8-32(35)37)28-59-19-23-60(24-20-59)42-54-38(46)27-39(55-42)52-13-3-11-48-34-9-15-50-36-25-29(44)5-7-31(34)36/h5-10,15-16,25-27H,2-4,11-14,17-24,28H2,1H3,(H,48,50)(H,49,51)(H,52,54,55)(H,53,56,57).

What are the key properties of N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine?

N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine has a molecular weight of 904.78 g/mol, XLogP of 8.27, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-chloro-2-[4-[[4-chloro-6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-N-(7-chloroquinolin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 166938455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).