3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide

C23H27ClN6O — CID 45379807

IUPAC3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide
SMILESCN1CCN(c2nc(NCCC(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C23H27ClN6O/c1-28-12-14-30(15-13-28)23-26-20-9-8-17(24)16-19(20)22(27-23)25-11-10-21(31)29(2)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,25,26,27)
InChIKeyKUGMWSZAWJREOU-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.50
Rot. Bonds6

About 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide

3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide (PubChem CID 45379807) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide
PubChem CID45379807
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide
SMILESCN1CCN(c2nc(NCCC(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C23H27ClN6O/c1-28-12-14-30(15-13-28)23-26-20-9-8-17(24)16-19(20)22(27-23)25-11-10-21(31)29(2)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,25,26,27)
InChIKeyKUGMWSZAWJREOU-UHFFFAOYSA-N
XLogP3.50
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
6-Chloro-2-piperazin-1-yl-quinoline
CID 10264015
Ezurpimtrostat
CID 121305180
1-(2-(Diethylamino)quinazolin-4-yl)-3-phenylurea
CID 10640536
(2E)-3-(3-Chlorophenyl)-N-[2-(4-ethylpiperazin-1-YL)-4-methylquinolin-6-YL]prop-2-enamide
CID 15987648
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
5-(4-((3-Chlorobenzyl)amino)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)quinazolin-6-yl)-1-methylpyridin-2(1H)-one
CID 129182189
[6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 132274772
(3-{[2-(4-Chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine
CID 1591101
Diarylurea 3
CID 2824466
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084393
N-(6-aminohexyl)-6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 12084394

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide?
The IUPAC name of 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide (CID 45379807) is 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide.
What is the SMILES notation for 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide?
The canonical SMILES for 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide is CN1CCN(c2nc(NCCC(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide?
The InChIKey is KUGMWSZAWJREOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-28-12-14-30(15-13-28)23-26-20-9-8-17(24)16-19(20)22(27-23)25-11-10-21(31)29(2)18-6-4-3-5-7-18/h3-9,16H,10-15H2,1-2H3,(H,25,26,27).
What are the key properties of 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide?
3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide has a molecular weight of 438.96 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 45379807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).