1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H31FN6O — CID 155215308

IUPAC1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc(/C(C)=N\N(C)C)c4C)c(C)cc23)CC1
InChIInChI=1S/C27H31FN6O/c1-7-23(35)33-11-13-34(14-12-33)27-22-15-17(2)24(25(28)26(22)29-16-30-27)21-10-8-9-20(18(21)3)19(4)31-32(5)6/h7-10,15-16H,1,11-14H2,2-6H3/b31-19-
InChIKeyKMUYNEZMCXWSBF-DXJNIWACSA-N
MW474.58 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155215308) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155215308
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc(/C(C)=N\N(C)C)c4C)c(C)cc23)CC1
InChIInChI=1S/C27H31FN6O/c1-7-23(35)33-11-13-34(14-12-33)27-22-15-17(2)24(25(28)26(22)29-16-30-27)21-10-8-9-20(18(21)3)19(4)31-32(5)6/h7-10,15-16H,1,11-14H2,2-6H3/b31-19-
InChIKeyKMUYNEZMCXWSBF-DXJNIWACSA-N
XLogP4.17
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644329
1-[4-[6-chloro-8-fluoro-7-(3-methyl-2H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019071
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644159
1-[4-[6-chloro-8-fluoro-7-(1H-indol-3-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019196
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 144829254
ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145329387

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155215308) is 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc(/C(C)=N\N(C)C)c4C)c(C)cc23)CC1.
What is the InChIKey of 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KMUYNEZMCXWSBF-DXJNIWACSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-7-23(35)33-11-13-34(14-12-33)27-22-15-17(2)24(25(28)26(22)29-16-30-27)21-10-8-9-20(18(21)3)19(4)31-32(5)6/h7-10,15-16H,1,11-14H2,2-6H3/b31-19-.
What are the key properties of 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 474.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-methylphenyl]-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).