6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine

C21H15BrClFN4 — CID 126532182

IUPAC6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(Br)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C21H15BrClFN4/c1-12(16-6-13(2-4-19(16)24)14-8-25-11-26-9-14)28-21-17-7-15(22)3-5-20(17)27-10-18(21)23/h2-12H,1H3,(H,27,28)/t12-/m1/s1
InChIKeyILWGBCVUMUKNPK-GFCCVEGCSA-N
MW457.73 g/mol
LogP6.42
Rot. Bonds4

About 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine

6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine (PubChem CID 126532182) has the molecular formula C21H15BrClFN4 and a molecular weight of 457.73 g/mol. Its IUPAC name is 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
PubChem CID126532182
Molecular FormulaC21H15BrClFN4
Molecular Weight457.73 g/mol
Exact Mass456.02
IUPAC Name6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(Br)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C21H15BrClFN4/c1-12(16-6-13(2-4-19(16)24)14-8-25-11-26-9-14)28-21-17-7-15(22)3-5-20(17)27-10-18(21)23/h2-12H,1H3,(H,27,28)/t12-/m1/s1
InChIKeyILWGBCVUMUKNPK-GFCCVEGCSA-N
XLogP6.42
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.73
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
The IUPAC name of 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine (CID 126532182) is 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine is C[C@@H](Nc1c(Cl)cnc2ccc(Br)cc12)c1cc(-c2cncnc2)ccc1F.
What is the InChIKey of 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
The InChIKey is ILWGBCVUMUKNPK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H15BrClFN4/c1-12(16-6-13(2-4-19(16)24)14-8-25-11-26-9-14)28-21-17-7-15(22)3-5-20(17)27-10-18(21)23/h2-12H,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine has a molecular weight of 457.73 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine is sourced from PubChem (CID 126532182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).