[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone

C22H17ClF2N6O2 — CID 137181506

IUPAC[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
SMILESO=C(c1ncc[nH]1)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H17ClF2N6O2/c23-13-10-12-19(18(25)16(13)17-14(24)2-1-3-15(17)32)28-11-29-21(12)30-6-8-31(9-7-30)22(33)20-26-4-5-27-20/h1-5,10-11,32H,6-9H2,(H,26,27)
InChIKeyVJBWTWXPSNELPD-UHFFFAOYSA-N
MW470.87 g/mol
LogP3.62
Rot. Bonds3

About [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone

[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 137181506) has the molecular formula C22H17ClF2N6O2 and a molecular weight of 470.87 g/mol. Its IUPAC name is [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
PubChem CID137181506
Molecular FormulaC22H17ClF2N6O2
Molecular Weight470.87 g/mol
Exact Mass470.11
IUPAC Name[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
SMILESO=C(c1ncc[nH]1)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H17ClF2N6O2/c23-13-10-12-19(18(25)16(13)17-14(24)2-1-3-15(17)32)28-11-29-21(12)30-6-8-31(9-7-30)22(33)20-26-4-5-27-20/h1-5,10-11,32H,6-9H2,(H,26,27)
InChIKeyVJBWTWXPSNELPD-UHFFFAOYSA-N
XLogP3.62
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670
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
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-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137082371
tert-butyl (3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 178152891
1-[(2S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methyl-6-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 145329368
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413

Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone?
The IUPAC name of [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone (CID 137181506) is [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone?
The canonical SMILES for [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone is O=C(c1ncc[nH]1)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone?
The InChIKey is VJBWTWXPSNELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O2/c23-13-10-12-19(18(25)16(13)17-14(24)2-1-3-15(17)32)28-11-29-21(12)30-6-8-31(9-7-30)22(33)20-26-4-5-27-20/h1-5,10-11,32H,6-9H2,(H,26,27).
What are the key properties of [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone?
[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 470.87 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 137181506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).