4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide

C27H28N6O — CID 145226202

IUPAC4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
SMILESCCN1CCN(c2cccc(Nc3ncc4cccc(-c5ccc(C(N)=O)cc5)c4n3)c2)CC1
InChIInChI=1S/C27H28N6O/c1-2-32-13-15-33(16-14-32)23-7-4-6-22(17-23)30-27-29-18-21-5-3-8-24(25(21)31-27)19-9-11-20(12-10-19)26(28)34/h3-12,17-18H,2,13-16H2,1H3,(H2,28,34)(H,29,30,31)
InChIKeyMIKVKNCAYLRJOC-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.28
Rot. Bonds6

About 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide

4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide (PubChem CID 145226202) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide.

Molecular Properties

Compound Name4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
PubChem CID145226202
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
SMILESCCN1CCN(c2cccc(Nc3ncc4cccc(-c5ccc(C(N)=O)cc5)c4n3)c2)CC1
InChIInChI=1S/C27H28N6O/c1-2-32-13-15-33(16-14-32)23-7-4-6-22(17-23)30-27-29-18-21-5-3-8-24(25(21)31-27)19-9-11-20(12-10-19)26(28)34/h3-12,17-18H,2,13-16H2,1H3,(H2,28,34)(H,29,30,31)
InChIKeyMIKVKNCAYLRJOC-UHFFFAOYSA-N
XLogP4.28
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
CID 175199458
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide
CID 139570644
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
CID 145226267
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
N-[3-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 155955616
3-[3-[2-[2-chloro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154515134
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 169275296

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide?
The IUPAC name of 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide (CID 145226202) is 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide.
What is the SMILES notation for 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide?
The canonical SMILES for 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide is CCN1CCN(c2cccc(Nc3ncc4cccc(-c5ccc(C(N)=O)cc5)c4n3)c2)CC1.
What is the InChIKey of 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide?
The InChIKey is MIKVKNCAYLRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-2-32-13-15-33(16-14-32)23-7-4-6-22(17-23)30-27-29-18-21-5-3-8-24(25(21)31-27)19-9-11-20(12-10-19)26(28)34/h3-12,17-18H,2,13-16H2,1H3,(H2,28,34)(H,29,30,31).
What are the key properties of 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide?
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide is sourced from PubChem (CID 145226202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).