1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C29H32N6O — CID 141466474

IUPAC1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCCc1ccc(Nc2cccc3cnc(Nc4cccc(N5CCN(C(C)=O)CC5)c4)nc23)cc1
InChIInChI=1S/C29H32N6O/c1-3-6-22-11-13-24(14-12-22)31-27-10-4-7-23-20-30-29(33-28(23)27)32-25-8-5-9-26(19-25)35-17-15-34(16-18-35)21(2)36/h4-5,7-14,19-20,31H,3,6,15-18H2,1-2H3,(H,30,32,33)
InChIKeyNHKTVJHQUFMBAU-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.74
Rot. Bonds7

About 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 141466474) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID141466474
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCCCc1ccc(Nc2cccc3cnc(Nc4cccc(N5CCN(C(C)=O)CC5)c4)nc23)cc1
InChIInChI=1S/C29H32N6O/c1-3-6-22-11-13-24(14-12-22)31-27-10-4-7-23-20-30-29(33-28(23)27)32-25-8-5-9-26(19-25)35-17-15-34(16-18-35)21(2)36/h4-5,7-14,19-20,31H,3,6,15-18H2,1-2H3,(H,30,32,33)
InChIKeyNHKTVJHQUFMBAU-UHFFFAOYSA-N
XLogP5.74
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
CID 175199458
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 123768917
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]-N-methylacetamide
CID 68953669
4-(3-chlorophenyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 112824938
1-[4-[3-[[8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 156748021
methyl 2-[4-[3-(4-acetylpiperazin-1-yl)anilino]-3-aminophenyl]acetate
CID 67485395
1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71562046
1-[4-[3-[[5-chloro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71561793
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 141466474) is 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CCCc1ccc(Nc2cccc3cnc(Nc4cccc(N5CCN(C(C)=O)CC5)c4)nc23)cc1.
What is the InChIKey of 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is NHKTVJHQUFMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-3-6-22-11-13-24(14-12-22)31-27-10-4-7-23-20-30-29(33-28(23)27)32-25-8-5-9-26(19-25)35-17-15-34(16-18-35)21(2)36/h4-5,7-14,19-20,31H,3,6,15-18H2,1-2H3,(H,30,32,33).
What are the key properties of 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 480.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 141466474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).