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

C21H16BrFN4 — CID 126531405

IUPAC6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1ccnc2ccc(Br)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C21H16BrFN4/c1-13(27-21-6-7-26-20-5-3-16(22)9-18(20)21)17-8-14(2-4-19(17)23)15-10-24-12-25-11-15/h2-13H,1H3,(H,26,27)/t13-/m1/s1
InChIKeyNRNIBADWIQLKMA-CYBMUJFWSA-N
MW423.29 g/mol
LogP5.77
Rot. Bonds4

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

6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine (PubChem CID 126531405) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
PubChem CID126531405
Molecular FormulaC21H16BrFN4
Molecular Weight423.29 g/mol
Exact Mass422.05
IUPAC Name6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1ccnc2ccc(Br)cc12)c1cc(-c2cncnc2)ccc1F
InChIInChI=1S/C21H16BrFN4/c1-13(27-21-6-7-26-20-5-3-16(22)9-18(20)21)17-8-14(2-4-19(17)23)15-10-24-12-25-11-15/h2-13H,1H3,(H,26,27)/t13-/m1/s1
InChIKeyNRNIBADWIQLKMA-CYBMUJFWSA-N
XLogP5.77
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
The IUPAC name of 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine (CID 126531405) is 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine is C[C@@H](Nc1ccnc2ccc(Br)cc12)c1cc(-c2cncnc2)ccc1F.
What is the InChIKey of 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
The InChIKey is NRNIBADWIQLKMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16BrFN4/c1-13(27-21-6-7-26-20-5-3-16(22)9-18(20)21)17-8-14(2-4-19(17)23)15-10-24-12-25-11-15/h2-13H,1H3,(H,26,27)/t13-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine?
6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine has a molecular weight of 423.29 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-(2-fluoro-5-pyrimidin-5-ylphenyl)ethyl]quinolin-4-amine is sourced from PubChem (CID 126531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).