2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C25H21F4N5O — CID 144829254

IUPAC2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4C(F)(F)F)c(C)cc23)CC1CC#N
InChIInChI=1S/C25H21F4N5O/c1-3-20(35)34-11-10-33(13-16(34)8-9-30)24-18-12-15(2)21(22(26)23(18)31-14-32-24)17-6-4-5-7-19(17)25(27,28)29/h3-7,12,14,16H,1,8,10-11,13H2,2H3
InChIKeyUJJPOEZQXITBGM-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.88
Rot. Bonds4

About 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 144829254) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID144829254
Molecular FormulaC25H21F4N5O
Molecular Weight483.47 g/mol
Exact Mass483.17
IUPAC Name2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4C(F)(F)F)c(C)cc23)CC1CC#N
InChIInChI=1S/C25H21F4N5O/c1-3-20(35)34-11-10-33(13-16(34)8-9-30)24-18-12-15(2)21(22(26)23(18)31-14-32-24)17-6-4-5-7-19(17)25(27,28)29/h3-7,12,14,16H,1,8,10-11,13H2,2H3
InChIKeyUJJPOEZQXITBGM-UHFFFAOYSA-N
XLogP4.88
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-[6-chloro-8-fluoro-7-(5-hydroxy-2,3-dimethylphenyl)-2-methoxyquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885197
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118019074
2-[(2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-oxoethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885507
2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
CID 155232760
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
2-[(2S)-4-[8-fluoro-7-(2-fluorophenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175819142
2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155210973
2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478327
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171412610
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
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 154643911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 144829254) is 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4C(F)(F)F)c(C)cc23)CC1CC#N.
What is the InChIKey of 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is UJJPOEZQXITBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O/c1-3-20(35)34-11-10-33(13-16(34)8-9-30)24-18-12-15(2)21(22(26)23(18)31-14-32-24)17-6-4-5-7-19(17)25(27,28)29/h3-7,12,14,16H,1,8,10-11,13H2,2H3.
What are the key properties of 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 483.47 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-fluoro-6-methyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 144829254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).