2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol

C22H19ClF2N4O — CID 137218457

IUPAC2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESC=CC(=C)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF2N4O/c1-3-13(2)28-7-9-29(10-8-28)22-14-11-15(23)18(20(25)21(14)26-12-27-22)19-16(24)5-4-6-17(19)30/h3-6,11-12,30H,1-2,7-10H2
InChIKeyMUKRKKVAJZAHRP-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.76
Rot. Bonds4

About 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 137218457) has the molecular formula C22H19ClF2N4O and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
PubChem CID137218457
Molecular FormulaC22H19ClF2N4O
Molecular Weight428.87 g/mol
Exact Mass428.12
IUPAC Name2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESC=CC(=C)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C22H19ClF2N4O/c1-3-13(2)28-7-9-29(10-8-28)22-14-11-15(23)18(20(25)21(14)26-12-27-22)19-16(24)5-4-6-17(19)30/h3-6,11-12,30H,1-2,7-10H2
InChIKeyMUKRKKVAJZAHRP-UHFFFAOYSA-N
XLogP4.76
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
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
[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
CID 137181506
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
4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 137082231
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol (CID 137218457) is 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol is C=CC(=C)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The InChIKey is MUKRKKVAJZAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O/c1-3-13(2)28-7-9-29(10-8-28)22-14-11-15(23)18(20(25)21(14)26-12-27-22)19-16(24)5-4-6-17(19)30/h3-6,11-12,30H,1-2,7-10H2.
What are the key properties of 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol?
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 428.87 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 137218457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).