(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one

C22H28FN5O3 — CID 118053453

IUPAC(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)/C=C/C4CCC4)C[C@@H]3C)nc2c(F)c1OC
InChIInChI=1S/C22H28FN5O3/c1-13-12-27(17(29)8-7-14-5-4-6-14)9-10-28(13)22-25-19-15(21(24)26-22)11-16(30-2)20(31-3)18(19)23/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3,(H2,24,25,26)/b8-7+/t13-/m0/s1
InChIKeyBQDKCFSSRJEVSB-GWJCSSMESA-N
MW429.50 g/mol
LogP2.76
Rot. Bonds5

About (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one

(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one (PubChem CID 118053453) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one
PubChem CID118053453
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)/C=C/C4CCC4)C[C@@H]3C)nc2c(F)c1OC
InChIInChI=1S/C22H28FN5O3/c1-13-12-27(17(29)8-7-14-5-4-6-14)9-10-28(13)22-25-19-15(21(24)26-22)11-16(30-2)20(31-3)18(19)23/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3,(H2,24,25,26)/b8-7+/t13-/m0/s1
InChIKeyBQDKCFSSRJEVSB-GWJCSSMESA-N
XLogP2.76
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone;hydrochloride
CID 121292420
(3S)-3-amino-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-5-methylhexan-1-one
CID 118046301
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 123594560
2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile
CID 118045851
4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
CID 138595716
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 123493197
1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-phenylpiperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046597
1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[(3S)-piperidin-3-yl]ethanone
CID 118046391
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 118046158
1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one
CID 166762661
8-fluoro-6-methoxy-7-(2-methoxyethoxy)-2-[(2S)-2-methylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 121292405
3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
CID 72709112

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one (CID 118053453) is (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one is COc1cc2c(N)nc(N3CCN(C(=O)/C=C/C4CCC4)C[C@@H]3C)nc2c(F)c1OC.
What is the InChIKey of (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one?
The InChIKey is BQDKCFSSRJEVSB-GWJCSSMESA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-13-12-27(17(29)8-7-14-5-4-6-14)9-10-28(13)22-25-19-15(21(24)26-22)11-16(30-2)20(31-3)18(19)23/h7-8,11,13-14H,4-6,9-10,12H2,1-3H3,(H2,24,25,26)/b8-7+/t13-/m0/s1.
What are the key properties of (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one?
(E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one has a molecular weight of 429.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazin-1-yl]-3-cyclobutylprop-2-en-1-one is sourced from PubChem (CID 118053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).