6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine

C22H20BrClN4 — CID 86715593

IUPAC6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine
SMILESCCN(C)c1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H20BrClN4/c1-3-27(2)22-19(21(24)18-14-16(23)7-10-20(18)26-22)13-15-5-8-17(9-6-15)28-12-4-11-25-28/h4-12,14H,3,13H2,1-2H3
InChIKeyKGRXTACIXFEYDS-UHFFFAOYSA-N
MW455.79 g/mol
LogP5.88
Rot. Bonds5

About 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine

6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine (PubChem CID 86715593) has the molecular formula C22H20BrClN4 and a molecular weight of 455.79 g/mol. Its IUPAC name is 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine.

Molecular Properties

Compound Name6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine
PubChem CID86715593
Molecular FormulaC22H20BrClN4
Molecular Weight455.79 g/mol
Exact Mass454.06
IUPAC Name6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine
SMILESCCN(C)c1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H20BrClN4/c1-3-27(2)22-19(21(24)18-14-16(23)7-10-20(18)26-22)13-15-5-8-17(9-6-15)28-12-4-11-25-28/h4-12,14H,3,13H2,1-2H3
InChIKeyKGRXTACIXFEYDS-UHFFFAOYSA-N
XLogP5.88
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.79
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
The IUPAC name of 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine (CID 86715593) is 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine.
What is the SMILES notation for 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
The canonical SMILES for 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine is CCN(C)c1nc2ccc(Br)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
The InChIKey is KGRXTACIXFEYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4/c1-3-27(2)22-19(21(24)18-14-16(23)7-10-20(18)26-22)13-15-5-8-17(9-6-15)28-12-4-11-25-28/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine?
6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine has a molecular weight of 455.79 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-N-ethyl-N-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-2-amine is sourced from PubChem (CID 86715593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).