6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine

C27H30ClFN6 — CID 146661776

IUPAC6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine
SMILESCC(C)N1CCN(CCNc2cnc3ccc(-c4nc[nH]c4-c4cc(Cl)ccc4F)cc3c2)CC1
InChIInChI=1S/C27H30ClFN6/c1-18(2)35-11-9-34(10-12-35)8-7-30-22-14-20-13-19(3-6-25(20)31-16-22)26-27(33-17-32-26)23-15-21(28)4-5-24(23)29/h3-6,13-18,30H,7-12H2,1-2H3,(H,32,33)
InChIKeyNQZQXERDEZLBQR-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.52
Rot. Bonds7

About 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine

6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine (PubChem CID 146661776) has the molecular formula C27H30ClFN6 and a molecular weight of 493.03 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine
PubChem CID146661776
Molecular FormulaC27H30ClFN6
Molecular Weight493.03 g/mol
Exact Mass492.22
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine
SMILESCC(C)N1CCN(CCNc2cnc3ccc(-c4nc[nH]c4-c4cc(Cl)ccc4F)cc3c2)CC1
InChIInChI=1S/C27H30ClFN6/c1-18(2)35-11-9-34(10-12-35)8-7-30-22-14-20-13-19(3-6-25(20)31-16-22)26-27(33-17-32-26)23-15-21(28)4-5-24(23)29/h3-6,13-18,30H,7-12H2,1-2H3,(H,32,33)
InChIKeyNQZQXERDEZLBQR-UHFFFAOYSA-N
XLogP5.52
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine (CID 146661776) is 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine is CC(C)N1CCN(CCNc2cnc3ccc(-c4nc[nH]c4-c4cc(Cl)ccc4F)cc3c2)CC1.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
The InChIKey is NQZQXERDEZLBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6/c1-18(2)35-11-9-34(10-12-35)8-7-30-22-14-20-13-19(3-6-25(20)31-16-22)26-27(33-17-32-26)23-15-21(28)4-5-24(23)29/h3-6,13-18,30H,7-12H2,1-2H3,(H,32,33).
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine?
6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine has a molecular weight of 493.03 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-1H-imidazol-4-yl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]quinolin-3-amine is sourced from PubChem (CID 146661776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).