lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide

C95H90BBr3Cl5F8LiN14O9 — CID 157251669

About lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide

lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide (PubChem CID 157251669) has the molecular formula C95H90BBr3Cl5F8LiN14O9 and a molecular weight of 2158.57 g/mol. Its IUPAC name is lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide.

Molecular Properties

• Compound Name: lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide
• PubChem CID: 157251669
• Molecular Formula: C95H90BBr3Cl5F8LiN14O9
• Molecular Weight: 2158.57 g/mol
• Exact Mass: 2152.31
• IUPAC Name: lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide
• SMILES: BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)Oc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)C=C)[C@@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@H](C)C[C@H](C)C3)ncnc2c1F.C[C@@H]1C[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.[Li+].[OH-]
• InChI: InChI=1S/C26H23ClF2N4O3.C23H21ClF2N4O2.C22H22ClF2N3O.C21H20ClF2N3O.C3H3ClO.BBr3.Li.H2O/c1-5-20(34)33-14(3)11-32(12-15(33)4)26-16-10-17(27)22(24(29)25(16)30-13-31-26)23-18(28)8-7-9-19(23)36-21(35)6-2;1-4-18(32)30-12(2)9-29(10-13(30)3)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31;1-12-7-13(2)10-28(9-12)22-14-8-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)29-3;1-11-6-12(2)9-27(8-11)21-13-7-14(22)17(19(24)20(13)25-10-26-21)18-15(23)4-3-5-16(18)28;1-2-3(4)5;2-1(3)4;;/h5-10,13-15H,1-2,11-12H2,3-4H3;4-8,11-13,31H,1,9-10H2,2-3H3;4-6,8,11-13H,7,9-10H2,1-3H3;3-5,7,10-12,28H,6,8-9H2,1-2H3;2H,1H2;;;1H2/q;;;;;;+1;/p-1/t14-,15+;2*12-,13+;11-,12+
• InChIKey: AWKLWAZAHHVVJE-LUNBJLCJSA-M
• XLogP: 20.53
• TPSA: 279.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.57
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide?

The IUPAC name of lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide (CID 157251669) is lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide.

What is the SMILES notation for lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide?

The canonical SMILES for lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.C=CC(=O)Oc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)C=C)[C@@H](C)C3)ncnc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@H](C)C[C@H](C)C3)ncnc2c1F.C[C@@H]1C[C@H](C)CN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.[Li+].[OH-].

What is the InChIKey of lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide?

The InChIKey is AWKLWAZAHHVVJE-LUNBJLCJSA-M. The full InChI is InChI=1S/C26H23ClF2N4O3.C23H21ClF2N4O2.C22H22ClF2N3O.C21H20ClF2N3O.C3H3ClO.BBr3.Li.H2O/c1-5-20(34)33-14(3)11-32(12-15(33)4)26-16-10-17(27)22(24(29)25(16)30-13-31-26)23-18(28)8-7-9-19(23)36-21(35)6-2;1-4-18(32)30-12(2)9-29(10-13(30)3)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31;1-12-7-13(2)10-28(9-12)22-14-8-15(23)18(20(25)21(14)26-11-27-22)19-16(24)5-4-6-17(19)29-3;1-11-6-12(2)9-27(8-11)21-13-7-14(22)17(19(24)20(13)25-10-26-21)18-15(23)4-3-5-16(18)28;1-2-3(4)5;2-1(3)4;;/h5-10,13-15H,1-2,11-12H2,3-4H3;4-8,11-13,31H,1,9-10H2,2-3H3;4-6,8,11-13H,7,9-10H2,1-3H3;3-5,7,10-12,28H,6,8-9H2,1-2H3;2H,1H2;;;1H2/q;;;;;;+1;/p-1/t14-,15+;2*12-,13+;11-,12+;;;;.

What are the key properties of lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide?

lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide has a molecular weight of 2158.57 g/mol, XLogP of 20.53, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide is sourced from PubChem (CID 157251669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).