tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C73H71BCl2F12N12O8 — CID 167612410

IUPACtert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1.OB(O)c1ccccc1F
InChIInChI=1S/C24H24F4N4O2.C22H18F4N4O.C18H20ClF3N4O2.C6H6BFO2.C3H3ClO/c1-23(2,3)34-22(33)32-10-8-31(9-11-32)21-17-12-18(24(26,27)28)16(13-20(17)29-14-30-21)15-6-4-5-7-19(15)25;1-2-20(31)29-7-9-30(10-8-29)21-16-11-17(22(24,25)26)15(12-19(16)27-13-28-21)14-5-3-4-6-18(14)23;1-17(2,3)28-16(27)26-6-4-25(5-7-26)15-11-8-12(18(20,21)22)13(19)9-14(11)23-10-24-15;8-6-4-2-1-3-5(6)7(9)10;1-2-3(4)5/h4-7,12-14H,8-11H2,1-3H3;2-6,11-13H,1,7-10H2;8-10H,4-7H2,1-3H3;1-4,9-10H;2H,1H2
InChIKeyLGBOEOIPZUVDCK-UHFFFAOYSA-N
MW1554.14 g/mol
LogP14.60
Rot. Bonds8

About tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 167612410) has the molecular formula C73H71BCl2F12N12O8 and a molecular weight of 1554.14 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
PubChem CID167612410
Molecular FormulaC73H71BCl2F12N12O8
Molecular Weight1554.14 g/mol
Exact Mass1552.48
IUPAC Nametert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1.OB(O)c1ccccc1F
InChIInChI=1S/C24H24F4N4O2.C22H18F4N4O.C18H20ClF3N4O2.C6H6BFO2.C3H3ClO/c1-23(2,3)34-22(33)32-10-8-31(9-11-32)21-17-12-18(24(26,27)28)16(13-20(17)29-14-30-21)15-6-4-5-7-19(15)25;1-2-20(31)29-7-9-30(10-8-29)21-16-11-17(22(24,25)26)15(12-19(16)27-13-28-21)14-5-3-4-6-18(14)23;1-17(2,3)28-16(27)26-6-4-25(5-7-26)15-11-8-12(18(20,21)22)13(19)9-14(11)23-10-24-15;8-6-4-2-1-3-5(6)7(9)10;1-2-3(4)5/h4-7,12-14H,8-11H2,1-3H3;2-6,11-13H,1,7-10H2;8-10H,4-7H2,1-3H3;1-4,9-10H;2H,1H2
InChIKeyLGBOEOIPZUVDCK-UHFFFAOYSA-N
XLogP14.60
TPSA223.98 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.14
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride with MolForge

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Related Compounds

1-[4-[6-Chloro-7-[6-[6-chloro-8-fluoro-7-(2-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-3-ium-3-yl]-2-methylnaphthalen-1-yl]-8-fluoroquinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 156653123
1-[4-[7-[6-Amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
CID 157344936
1-[1-Acetyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazin-2-yl]ethanone;2-amino-1-[4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]ethanone;4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-1-(2-oxopropyl)piperazine-2-carbonitrile;1-[4-[6-chloro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 157478171
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-2-[1-(dimethylamino)propan-2-yloxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;bis(6-[6-chloro-2-[1-(dimethylamino)propan-2-yloxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine);1-(dimethylamino)propan-2-ol;prop-2-enoyl chloride
CID 157579074
1-[4-[7-[6-Amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-4,5-dimethylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
CID 158168694
1-[4-[7-[6-amino-3-(2,2,2-trifluoroethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[6-methyl-3-(2,2,2-trifluoroethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(2,2,2-trifluoroethyl)pyridin-2-amine;methane;prop-2-enoic acid
CID 159876445
1-[4-[7-[6-Amino-4-cyclopropyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[6-chloro-7-[4-cyclopropyl-6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-4-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid
CID 159975283
Sodium;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;6-(6-methyl-4-piperidin-1-ylquinazolin-7-yl)-5-(trifluoromethyl)pyridin-2-amine;prop-2-enoic acid;sulfinatomethane;tris(sulfur dioxide)
CID 161186440
[4-[4-[7-Chloro-6-(trifluoromethyl)quinazolin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-fluorophenyl]boronic acid
CID 173953539
Tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate;4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-1-prop-2-enoylpiperazine-2-carbonitrile
CID 146453509
Tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
CID 157419603
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate;4-chloro-6,7-dimethylquinazoline;4-(6-chloro-3-pyridinyl)-6,7-dimethylquinazoline;5-(6,7-dimethylquinazolin-4-yl)-1H-pyridin-2-one;N'-[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]ethane-1,2-diamine;6,7-dimethyl-4-[6-[2-(sulfamoylamino)ethylamino]-3-pyridinyl]quinazoline;methane;(6-oxo-1H-pyridin-3-yl)boronic acid;chloride;hydrochloride
CID 157496847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The IUPAC name of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 167612410) is tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1.OB(O)c1ccccc1F.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The InChIKey is LGBOEOIPZUVDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2.C22H18F4N4O.C18H20ClF3N4O2.C6H6BFO2.C3H3ClO/c1-23(2,3)34-22(33)32-10-8-31(9-11-32)21-17-12-18(24(26,27)28)16(13-20(17)29-14-30-21)15-6-4-5-7-19(15)25;1-2-20(31)29-7-9-30(10-8-29)21-16-11-17(22(24,25)26)15(12-19(16)27-13-28-21)14-5-3-4-6-18(14)23;1-17(2,3)28-16(27)26-6-4-25(5-7-26)15-11-8-12(18(20,21)22)13(19)9-14(11)23-10-24-15;8-6-4-2-1-3-5(6)7(9)10;1-2-3(4)5/h4-7,12-14H,8-11H2,1-3H3;2-6,11-13H,1,7-10H2;8-10H,4-7H2,1-3H3;1-4,9-10H;2H,1H2.
What are the key properties of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1554.14 g/mol, XLogP of 14.60, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;(2-fluorophenyl)boronic acid;1-[4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 167612410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).