1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate

C82H93Cl4F6N12O18P3 — CID 158463821

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(O)O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIInChI=1S/C30H36ClF2N4O6P.C22H20ClF2N4O6P.C21H17ClF2N4O2.C9H20ClO4P/c1-8-23(38)36-12-14-37(15-13-36)28-19-16-20(31)24(26(33)27(19)34-17-35-28)25-21(32)10-9-11-22(25)40-18-41-44(39,42-29(2,3)4)43-30(5,6)7;1-2-17(30)28-6-8-29(9-7-28)22-13-10-14(23)18(20(25)21(13)26-11-27-22)19-15(24)4-3-5-16(19)34-12-35-36(31,32)33;1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h8-11,16-17H,1,12-15,18H2,2-7H3;2-5,10-11H,1,6-9,12H2,(H2,31,32,33);2-5,10-11,29H,1,6-9H2;7H2,1-6H3
InChIKeyHFMSUZJBSOJJCM-UHFFFAOYSA-N
MW1883.43 g/mol
LogP18.37
Rot. Bonds23

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate (PubChem CID 158463821) has the molecular formula C82H93Cl4F6N12O18P3 and a molecular weight of 1883.43 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate
PubChem CID158463821
Molecular FormulaC82H93Cl4F6N12O18P3
Molecular Weight1883.43 g/mol
Exact Mass1880.46
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(O)O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIInChI=1S/C30H36ClF2N4O6P.C22H20ClF2N4O6P.C21H17ClF2N4O2.C9H20ClO4P/c1-8-23(38)36-12-14-37(15-13-36)28-19-16-20(31)24(26(33)27(19)34-17-35-28)25-21(32)10-9-11-22(25)40-18-41-44(39,42-29(2,3)4)43-30(5,6)7;1-2-17(30)28-6-8-29(9-7-28)22-13-10-14(23)18(20(25)21(13)26-11-27-22)19-15(24)4-3-5-16(19)34-12-35-36(31,32)33;1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h8-11,16-17H,1,12-15,18H2,2-7H3;2-5,10-11H,1,6-9,12H2,(H2,31,32,33);2-5,10-11,29H,1,6-9H2;7H2,1-6H3
InChIKeyHFMSUZJBSOJJCM-UHFFFAOYSA-N
XLogP18.37
TPSA342.96 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.43
LogP ≤ 518.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate with MolForge

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Related Compounds

[2-[6-Chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064
Ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate
CID 122602092
[2-[6-Chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methylphosphonic acid
CID 122602170
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(2-methoxypyrimidin-5-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082339
[2-[6-Chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl bis(2-methylpropyl) phosphate
CID 139501713
1-[4-[6-Chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145168634
1-[2-Acetyl-4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[2-acetyl-4-[6-chloro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-(6-chloro-7-naphthalen-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 157559160
1-[4-[6-Chloro-7-(2,2-difluoro-1,3-benzodioxol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2,3-dihydro-1,4-benzodioxin-5-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2,4-difluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158665028
tert-butyl (2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;2-(3,3-difluoroazetidin-1-yl)ethanol;2,4,6-trichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline
CID 160306978
Lithium;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;hydroxide
CID 161176025
1-[4-[6-Chloro-2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-(1-ethylpiperidin-4-yl)oxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
CID 161364110
1-[4-[6-Chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one);1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(pyridin-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 161602887

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate (CID 158463821) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(O)O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate?
The InChIKey is HFMSUZJBSOJJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF2N4O6P.C22H20ClF2N4O6P.C21H17ClF2N4O2.C9H20ClO4P/c1-8-23(38)36-12-14-37(15-13-36)28-19-16-20(31)24(26(33)27(19)34-17-35-28)25-21(32)10-9-11-22(25)40-18-41-44(39,42-29(2,3)4)43-30(5,6)7;1-2-17(30)28-6-8-29(9-7-28)22-13-10-14(23)18(20(25)21(13)26-11-27-22)19-15(24)4-3-5-16(19)34-12-35-36(31,32)33;1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h8-11,16-17H,1,12-15,18H2,2-7H3;2-5,10-11H,1,6-9,12H2,(H2,31,32,33);2-5,10-11,29H,1,6-9H2;7H2,1-6H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate has a molecular weight of 1883.43 g/mol, XLogP of 18.37, 23 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate;ditert-butyl [2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl phosphate;ditert-butyl chloromethyl phosphate is sourced from PubChem (CID 158463821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).