lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide

C100H104BBrCl5F8LiN16O15 — CID 158682898

About lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide

lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide (PubChem CID 158682898) has the molecular formula C100H104BBrCl5F8LiN16O15 and a molecular weight of 2196.93 g/mol. Its IUPAC name is lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide
• PubChem CID: 158682898
• Molecular Formula: C100H104BBrCl5F8LiN16O15
• Molecular Weight: 2196.93 g/mol
• Exact Mass: 2192.56
• IUPAC Name: lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide
• SMILES: C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C.C=CC(=O)Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)C=C)C(C)C3)ncnc2c1F.CC1CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.CC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.OB(O)c1cc(F)ccc1O.[Li+].[OH-]
• InChI: InChI=1S/C25H21ClF2N4O3.C24H25ClF2N4O3.C22H19ClF2N4O2.C18H21BrClFN4O2.C6H6BFO3.C3H3ClO.2CH4.Li.H2O/c1-4-19(33)32-10-9-31(12-14(32)3)25-15-11-16(26)21(23(28)24(15)29-13-30-25)22-17(27)7-6-8-18(22)35-20(34)5-2;1-13-11-30(8-9-31(13)23(33)34-24(2,3)4)22-14-10-15(25)18(20(27)21(14)28-12-29-22)19-16(26)6-5-7-17(19)32;1-3-17(31)29-8-7-28(10-12(29)2)22-13-9-14(23)18(20(25)21(13)26-11-27-22)19-15(24)5-4-6-16(19)30;1-10-8-24(5-6-25(10)17(26)27-18(2,3)4)16-11-7-12(20)13(19)14(21)15(11)22-9-23-16;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3(4)5;;;;/h4-8,11,13-14H,1-2,9-10,12H2,3H3;5-7,10,12-13,32H,8-9,11H2,1-4H3;3-6,9,11-12,30H,1,7-8,10H2,2H3;7,9-10H,5-6,8H2,1-4H3;1-3,9-11H;2H,1H2;2*1H4;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: IFJCQBNNTOUPFM-UHFFFAOYSA-M
• XLogP: 16.96
• TPSA: 390.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.93
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide?

The IUPAC name of lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide (CID 158682898) is lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide.

What is the SMILES notation for lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide?

The canonical SMILES for lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide is C.C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C.C=CC(=O)Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)C=C)C(C)C3)ncnc2c1F.CC1CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.CC1CN(c2ncnc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.OB(O)c1cc(F)ccc1O.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide?

The InChIKey is IFJCQBNNTOUPFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21ClF2N4O3.C24H25ClF2N4O3.C22H19ClF2N4O2.C18H21BrClFN4O2.C6H6BFO3.C3H3ClO.2CH4.Li.H2O/c1-4-19(33)32-10-9-31(12-14(32)3)25-15-11-16(26)21(23(28)24(15)29-13-30-25)22-17(27)7-6-8-18(22)35-20(34)5-2;1-13-11-30(8-9-31(13)23(33)34-24(2,3)4)22-14-10-15(25)18(20(27)21(14)28-12-29-22)19-16(26)6-5-7-17(19)32;1-3-17(31)29-8-7-28(10-12(29)2)22-13-9-14(23)18(20(25)21(13)26-11-27-22)19-15(24)5-4-6-16(19)30;1-10-8-24(5-6-25(10)17(26)27-18(2,3)4)16-11-7-12(20)13(19)14(21)15(11)22-9-23-16;8-4-1-2-6(9)5(3-4)7(10)11;1-2-3(4)5;;;;/h4-8,11,13-14H,1-2,9-10,12H2,3H3;5-7,10,12-13,32H,8-9,11H2,1-4H3;3-6,9,11-12,30H,1,7-8,10H2,2H3;7,9-10H,5-6,8H2,1-4H3;1-3,9-11H;2H,1H2;2*1H4;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide?

lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide has a molecular weight of 2196.93 g/mol, XLogP of 16.96, 13 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2-methylpiperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;[2-[6-chloro-8-fluoro-4-(3-methyl-4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;(5-fluoro-2-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;hydroxide is sourced from PubChem (CID 158682898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).