1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone

C19H19BrN6O — CID 66715356

IUPAC1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(Br)cc2c1Nc1cnc(N2CCNCC2)nc1
InChIInChI=1S/C19H19BrN6O/c1-12(27)16-11-22-17-3-2-13(20)8-15(17)18(16)25-14-9-23-19(24-10-14)26-6-4-21-5-7-26/h2-3,8-11,21H,4-7H2,1H3,(H,22,25)
InChIKeyHTZKKWWRAVBSRK-UHFFFAOYSA-N
MW427.31 g/mol
LogP3.14
Rot. Bonds4

About 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone

1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone (PubChem CID 66715356) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone
PubChem CID66715356
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(Br)cc2c1Nc1cnc(N2CCNCC2)nc1
InChIInChI=1S/C19H19BrN6O/c1-12(27)16-11-22-17-3-2-13(20)8-15(17)18(16)25-14-9-23-19(24-10-14)26-6-4-21-5-7-26/h2-3,8-11,21H,4-7H2,1H3,(H,22,25)
InChIKeyHTZKKWWRAVBSRK-UHFFFAOYSA-N
XLogP3.14
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone?
The IUPAC name of 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone (CID 66715356) is 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone is CC(=O)c1cnc2ccc(Br)cc2c1Nc1cnc(N2CCNCC2)nc1.
What is the InChIKey of 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone?
The InChIKey is HTZKKWWRAVBSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O/c1-12(27)16-11-22-17-3-2-13(20)8-15(17)18(16)25-14-9-23-19(24-10-14)26-6-4-21-5-7-26/h2-3,8-11,21H,4-7H2,1H3,(H,22,25).
What are the key properties of 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone?
1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone has a molecular weight of 427.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-3-yl]ethanone is sourced from PubChem (CID 66715356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).