5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide

C24H22BrN7O — CID 5087168

IUPAC5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cncc(Br)c3)cc12
InChIInChI=1S/C24H22BrN7O/c1-16-11-22(31-7-9-32(10-8-31)24-27-5-2-6-28-24)30-21-4-3-19(13-20(16)21)29-23(33)17-12-18(25)15-26-14-17/h2-6,11-15H,7-10H2,1H3,(H,29,33)
InChIKeyWNUJJMZIELUBQK-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.07
Rot. Bonds4

About 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide

5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide (PubChem CID 5087168) has the molecular formula C24H22BrN7O and a molecular weight of 504.39 g/mol. Its IUPAC name is 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
PubChem CID5087168
Molecular FormulaC24H22BrN7O
Molecular Weight504.39 g/mol
Exact Mass503.11
IUPAC Name5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cncc(Br)c3)cc12
InChIInChI=1S/C24H22BrN7O/c1-16-11-22(31-7-9-32(10-8-31)24-27-5-2-6-28-24)30-21-4-3-19(13-20(16)21)29-23(33)17-12-18(25)15-26-14-17/h2-6,11-15H,7-10H2,1H3,(H,29,33)
InChIKeyWNUJJMZIELUBQK-UHFFFAOYSA-N
XLogP4.07
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide (CID 5087168) is 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide is Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cncc(Br)c3)cc12.
What is the InChIKey of 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
The InChIKey is WNUJJMZIELUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN7O/c1-16-11-22(31-7-9-32(10-8-31)24-27-5-2-6-28-24)30-21-4-3-19(13-20(16)21)29-23(33)17-12-18(25)15-26-14-17/h2-6,11-15H,7-10H2,1H3,(H,29,33).
What are the key properties of 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 5087168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).