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

C27H28N6O2 — CID 3236794

IUPAC2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C)c2c1
InChIInChI=1S/C27H28N6O2/c1-3-35-24-8-5-4-7-21(24)26(34)30-20-9-10-23-22(18-20)19(2)17-25(31-23)32-13-15-33(16-14-32)27-28-11-6-12-29-27/h4-12,17-18H,3,13-16H2,1-2H3,(H,30,34)
InChIKeyWBHGJDQRKHKADC-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.31
Rot. Bonds6

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

2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide (PubChem CID 3236794) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
PubChem CID3236794
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C)c2c1
InChIInChI=1S/C27H28N6O2/c1-3-35-24-8-5-4-7-21(24)26(34)30-20-9-10-23-22(18-20)19(2)17-25(31-23)32-13-15-33(16-14-32)27-28-11-6-12-29-27/h4-12,17-18H,3,13-16H2,1-2H3,(H,30,34)
InChIKeyWBHGJDQRKHKADC-UHFFFAOYSA-N
XLogP4.31
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide
CID 6265762
2-methoxy-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]benzamide
CID 15987836
(Z)-2-methyl-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-phenylprop-2-enamide
CID 46504488
(E)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 6047140
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 46364144
N-[(2-ethoxyphenyl)methyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 122174501
3-(2,3-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
CID 4244682
N'-(2-ethoxyphenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)butanediamide
CID 22426976
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)pyridine-2-carboxamide
CID 4662676
6-[(4-methylbenzoyl)amino]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)quinoline-4-carboxylic acid
CID 46326914
2-(2,3-diethoxyphenyl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)acetamide
CID 46364061
(E)-3-(2,5-dimethoxyphenyl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]prop-2-enamide
CID 6265761

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide (CID 3236794) is 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide is CCOc1ccccc1C(=O)Nc1ccc2nc(N3CCN(c4ncccn4)CC3)cc(C)c2c1.
What is the InChIKey of 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
The InChIKey is WBHGJDQRKHKADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-35-24-8-5-4-7-21(24)26(34)30-20-9-10-23-22(18-20)19(2)17-25(31-23)32-13-15-33(16-14-32)27-28-11-6-12-29-27/h4-12,17-18H,3,13-16H2,1-2H3,(H,30,34).
What are the key properties of 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide?
2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide has a molecular weight of 468.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]benzamide is sourced from PubChem (CID 3236794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).