N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide

C32H34FN7O2 — CID 123768917

IUPACN-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=CCN(C)C)c5F)c4n3)cc2)CC1
InChIInChI=1S/C32H34FN7O2/c1-22(41)39-17-19-40(20-18-39)25-14-12-24(13-15-25)35-32-34-21-23-7-4-9-27(31(23)37-32)26-8-5-10-28(30(26)33)36-29(42)11-6-16-38(2)3/h4-15,21H,16-20H2,1-3H3,(H,36,42)(H,34,35,37)
InChIKeyRQDWQWOEWVFWGL-UHFFFAOYSA-N
MW567.67 g/mol
LogP4.90
Rot. Bonds8

About N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide

N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 123768917) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
PubChem CID123768917
Molecular FormulaC32H34FN7O2
Molecular Weight567.67 g/mol
Exact Mass567.28
IUPAC NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=CCN(C)C)c5F)c4n3)cc2)CC1
InChIInChI=1S/C32H34FN7O2/c1-22(41)39-17-19-40(20-18-39)25-14-12-24(13-15-25)35-32-34-21-23-7-4-9-27(31(23)37-32)26-8-5-10-28(30(26)33)36-29(42)11-6-16-38(2)3/h4-15,21H,16-20H2,1-3H3,(H,36,42)(H,34,35,37)
InChIKeyRQDWQWOEWVFWGL-UHFFFAOYSA-N
XLogP4.90
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 154060338
N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134488606
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
2-(methylamino)-6-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzaldehyde
CID 138463164
4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
CID 154060314
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
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-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
(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
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 123768917) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide is CC(=O)N1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=CCN(C)C)c5F)c4n3)cc2)CC1.
What is the InChIKey of N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is RQDWQWOEWVFWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-22(41)39-17-19-40(20-18-39)25-14-12-24(13-15-25)35-32-34-21-23-7-4-9-27(31(23)37-32)26-8-5-10-28(30(26)33)36-29(42)11-6-16-38(2)3/h4-15,21H,16-20H2,1-3H3,(H,36,42)(H,34,35,37).
What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide?
N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 567.67 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123768917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).