4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide

C26H25BrN6O2 — CID 126478916

IUPAC4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)ccc1Br
InChIInChI=1S/C26H25BrN6O2/c1-17-14-24(32-10-12-33(13-11-32)26-28-8-3-9-29-26)31-22-7-5-19(16-20(17)22)30-25(34)18-4-6-21(27)23(15-18)35-2/h3-9,14-16H,10-13H2,1-2H3,(H,30,34)
InChIKeyCLINPQIQCSBUCL-UHFFFAOYSA-N
MW533.43 g/mol
LogP4.68
Rot. Bonds5

About 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide

4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide (PubChem CID 126478916) has the molecular formula C26H25BrN6O2 and a molecular weight of 533.43 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
PubChem CID126478916
Molecular FormulaC26H25BrN6O2
Molecular Weight533.43 g/mol
Exact Mass532.12
IUPAC Name4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)ccc1Br
InChIInChI=1S/C26H25BrN6O2/c1-17-14-24(32-10-12-33(13-11-32)26-28-8-3-9-29-26)31-22-7-5-19(16-20(17)22)30-25(34)18-4-6-21(27)23(15-18)35-2/h3-9,14-16H,10-13H2,1-2H3,(H,30,34)
InChIKeyCLINPQIQCSBUCL-UHFFFAOYSA-N
XLogP4.68
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
The IUPAC name of 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide (CID 126478916) is 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide.
What is the SMILES notation for 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
The canonical SMILES for 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide is COc1cc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
The InChIKey is CLINPQIQCSBUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O2/c1-17-14-24(32-10-12-33(13-11-32)26-28-8-3-9-29-26)31-22-7-5-19(16-20(17)22)30-25(34)18-4-6-21(27)23(15-18)35-2/h3-9,14-16H,10-13H2,1-2H3,(H,30,34).
What are the key properties of 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide has a molecular weight of 533.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide is sourced from PubChem (CID 126478916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).