5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide

C22H24BrN5O — CID 3239170

IUPAC5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1
InChIInChI=1S/C22H24BrN5O/c1-3-27-6-8-28(9-7-27)21-10-15(2)19-12-18(4-5-20(19)26-21)25-22(29)16-11-17(23)14-24-13-16/h4-5,10-14H,3,6-9H2,1-2H3,(H,25,29)
InChIKeyWTZHEJCPHJNXFL-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.09
Rot. Bonds4

About 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide

5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide (PubChem CID 3239170) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide
PubChem CID3239170
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1
InChIInChI=1S/C22H24BrN5O/c1-3-27-6-8-28(9-7-27)21-10-15(2)19-12-18(4-5-20(19)26-21)25-22(29)16-11-17(23)14-24-13-16/h4-5,10-14H,3,6-9H2,1-2H3,(H,25,29)
InChIKeyWTZHEJCPHJNXFL-UHFFFAOYSA-N
XLogP4.09
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide (CID 3239170) is 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide is CCN1CCN(c2cc(C)c3cc(NC(=O)c4cncc(Br)c4)ccc3n2)CC1.
What is the InChIKey of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide?
The InChIKey is WTZHEJCPHJNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-3-27-6-8-28(9-7-27)21-10-15(2)19-12-18(4-5-20(19)26-21)25-22(29)16-11-17(23)14-24-13-16/h4-5,10-14H,3,6-9H2,1-2H3,(H,25,29).
What are the key properties of 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide?
5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3239170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).