1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C91H77Cl3F8N20O5 — CID 160893052

IUPAC1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)cc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc(-c5ccn[nH]5)c4)c(Cl)cc23)CC1
InChIInChI=1S/C24H21ClN6O.C23H20ClFN6O.C22H16ClF5N4O.C22H20F2N4O2/c1-2-23(32)30-8-10-31(11-9-30)24-19-13-20(25)18(14-22(19)26-15-27-24)16-4-3-5-17(12-16)21-6-7-28-29-21;1-3-17(32)30-6-8-31(9-7-30)23-15-10-16(24)19(20(25)22(15)26-12-27-23)18-13(2)4-5-14-11-28-29-21(14)18;1-2-17(33)31-5-7-32(8-6-31)21-14-10-16(23)18(19(25)20(14)29-11-30-21)13-4-3-12(24)9-15(13)22(26,27)28;1-3-17(30)27-7-9-28(10-8-27)22-14-11-13(2)18(20(24)21(14)25-12-26-22)19-15(23)5-4-6-16(19)29/h2-7,12-15H,1,8-11H2,(H,28,29);3-5,10-12H,1,6-9H2,2H3,(H,28,29);2-4,9-11H,1,5-8H2;3-6,11-12,29H,1,7-10H2,2H3
InChIKeySONIDYRDMJZXBO-UHFFFAOYSA-N
MW1789.09 g/mol
LogP16.79
Rot. Bonds13

About 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 160893052) has the molecular formula C91H77Cl3F8N20O5 and a molecular weight of 1789.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID160893052
Molecular FormulaC91H77Cl3F8N20O5
Molecular Weight1789.09 g/mol
Exact Mass1786.53
IUPAC Name1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)cc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc(-c5ccn[nH]5)c4)c(Cl)cc23)CC1
InChIInChI=1S/C24H21ClN6O.C23H20ClFN6O.C22H16ClF5N4O.C22H20F2N4O2/c1-2-23(32)30-8-10-31(11-9-30)24-19-13-20(25)18(14-22(19)26-15-27-24)16-4-3-5-17(12-16)21-6-7-28-29-21;1-3-17(32)30-6-8-31(9-7-30)23-15-10-16(24)19(20(25)22(15)26-12-27-23)18-13(2)4-5-14-11-28-29-21(14)18;1-2-17(33)31-5-7-32(8-6-31)21-14-10-16(23)18(19(25)20(14)29-11-30-21)13-4-3-12(24)9-15(13)22(26,27)28;1-3-17(30)27-7-9-28(10-8-27)22-14-11-13(2)18(20(24)21(14)25-12-26-22)19-15(23)5-4-6-16(19)29/h2-7,12-15H,1,8-11H2,(H,28,29);3-5,10-12H,1,6-9H2,2H3,(H,28,29);2-4,9-11H,1,5-8H2;3-6,11-12,29H,1,7-10H2,2H3
InChIKeySONIDYRDMJZXBO-UHFFFAOYSA-N
XLogP16.79
TPSA274.91 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001789.09
LogP ≤ 516.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

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-[(3R)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 145168615
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
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-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
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-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019050
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
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-[6-chloro-8-fluoro-7-(3-methyl-2H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019071

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 160893052) is 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4ccc(F)cc4C(F)(F)F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cccc(-c5ccn[nH]5)c4)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SONIDYRDMJZXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O.C23H20ClFN6O.C22H16ClF5N4O.C22H20F2N4O2/c1-2-23(32)30-8-10-31(11-9-30)24-19-13-20(25)18(14-22(19)26-15-27-24)16-4-3-5-17(12-16)21-6-7-28-29-21;1-3-17(32)30-6-8-31(9-7-30)23-15-10-16(24)19(20(25)22(15)26-12-27-23)18-13(2)4-5-14-11-28-29-21(14)18;1-2-17(33)31-5-7-32(8-6-31)21-14-10-16(23)18(19(25)20(14)29-11-30-21)13-4-3-12(24)9-15(13)22(26,27)28;1-3-17(30)27-7-9-28(10-8-27)22-14-11-13(2)18(20(24)21(14)25-12-26-22)19-15(23)5-4-6-16(19)29/h2-7,12-15H,1,8-11H2,(H,28,29);3-5,10-12H,1,6-9H2,2H3,(H,28,29);2-4,9-11H,1,5-8H2;3-6,11-12,29H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1789.09 g/mol, XLogP of 16.79, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-[4-fluoro-2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[3-(1H-pyrazol-5-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160893052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).