2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide

C28H28FN7O2 — CID 139570644

IUPAC2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CC(N)=O)CC5)cc4F)nc23)c1
InChIInChI=1S/C28H28FN7O2/c1-18(37)32-21-6-2-4-19(14-21)23-7-3-5-20-16-31-28(34-27(20)23)33-25-9-8-22(15-24(25)29)36-12-10-35(11-13-36)17-26(30)38/h2-9,14-16H,10-13,17H2,1H3,(H2,30,38)(H,32,37)(H,31,33,34)
InChIKeyQDJLQHWJENLCAY-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide

2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide (PubChem CID 139570644) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide
PubChem CID139570644
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CC(N)=O)CC5)cc4F)nc23)c1
InChIInChI=1S/C28H28FN7O2/c1-18(37)32-21-6-2-4-19(14-21)23-7-3-5-20-16-31-28(34-27(20)23)33-25-9-8-22(15-24(25)29)36-12-10-35(11-13-36)17-26(30)38/h2-9,14-16H,10-13,17H2,1H3,(H2,30,38)(H,32,37)(H,31,33,34)
InChIKeyQDJLQHWJENLCAY-UHFFFAOYSA-N
XLogP3.75
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
(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
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175304739
N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 126600126
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
N-[3-[2-[4-(3-fluoro-1-methylpiperidin-4-yl)oxyanilino]quinazolin-8-yl]phenyl]acetamide
CID 134492426
N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyaniline;N-[3-[2-[2-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;methane
CID 160763357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide (CID 139570644) is 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide is CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CC(N)=O)CC5)cc4F)nc23)c1.
What is the InChIKey of 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide?
The InChIKey is QDJLQHWJENLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-18(37)32-21-6-2-4-19(14-21)23-7-3-5-20-16-31-28(34-27(20)23)33-25-9-8-22(15-24(25)29)36-12-10-35(11-13-36)17-26(30)38/h2-9,14-16H,10-13,17H2,1H3,(H2,30,38)(H,32,37)(H,31,33,34).
What are the key properties of 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide?
2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide has a molecular weight of 513.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[8-(3-acetamidophenyl)quinazolin-2-yl]amino]-3-fluorophenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 139570644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).