7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine

C26H33ClFN5 — CID 10961684

IUPAC7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESFc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C26H33ClFN5/c27-22-5-8-24-25(9-12-31-26(24)19-22)30-11-2-14-33-17-15-32(16-18-33)13-1-10-29-20-21-3-6-23(28)7-4-21/h3-9,12,19,29H,1-2,10-11,13-18,20H2,(H,30,31)
InChIKeyMDVMJTLZYBFBPA-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.63
Rot. Bonds11

About 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 10961684) has the molecular formula C26H33ClFN5 and a molecular weight of 470.04 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID10961684
Molecular FormulaC26H33ClFN5
Molecular Weight470.04 g/mol
Exact Mass469.24
IUPAC Name7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESFc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C26H33ClFN5/c27-22-5-8-24-25(9-12-31-26(24)19-22)30-11-2-14-33-17-15-32(16-18-33)13-1-10-29-20-21-3-6-23(28)7-4-21/h3-9,12,19,29H,1-2,10-11,13-18,20H2,(H,30,31)
InChIKeyMDVMJTLZYBFBPA-UHFFFAOYSA-N
XLogP4.63
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 10961684) is 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is Fc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is MDVMJTLZYBFBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5/c27-22-5-8-24-25(9-12-31-26(24)19-22)30-11-2-14-33-17-15-32(16-18-33)13-1-10-29-20-21-3-6-23(28)7-4-21/h3-9,12,19,29H,1-2,10-11,13-18,20H2,(H,30,31).
What are the key properties of 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 470.04 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[3-[(4-fluorophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 10961684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).