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

C47H35Cl2F10LiN8O6 — CID 161176025

About 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

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 (PubChem CID 161176025) has the molecular formula C47H35Cl2F10LiN8O6 and a molecular weight of 1075.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161176025
• Molecular Formula: C47H35Cl2F10LiN8O6
• Molecular Weight: 1075.67 g/mol
• Exact Mass: 1074.21
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)C=C)CC3)nc(C(F)(F)F)nc2c1F.[Li+].[OH-]
• InChI: InChI=1S/C25H18ClF5N4O3.C22H16ClF5N4O2.Li.H2O/c1-3-17(36)34-8-10-35(11-9-34)23-13-12-14(26)19(21(28)22(13)32-24(33-23)25(29,30)31)20-15(27)6-5-7-16(20)38-18(37)4-2;1-2-15(34)31-6-8-32(9-7-31)20-11-10-12(23)16(17-13(24)4-3-5-14(17)33)18(25)19(11)29-21(30-20)22(26,27)28;;/h3-7,12H,1-2,8-11H2;2-5,10,33H,1,6-9H2;;1H2/q;;+1;/p-1
• InChIKey: URVAOEVDJQPJGV-UHFFFAOYSA-M
• XLogP: 6.79
• TPSA: 175.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.67
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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;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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)C=C)CC3)nc(C(F)(F)F)nc2c1F.[Li+].[OH-].

What is the InChIKey of 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?

The InChIKey is URVAOEVDJQPJGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18ClF5N4O3.C22H16ClF5N4O2.Li.H2O/c1-3-17(36)34-8-10-35(11-9-34)23-13-12-14(26)19(21(28)22(13)32-24(33-23)25(29,30)31)20-15(27)6-5-7-16(20)38-18(37)4-2;1-2-15(34)31-6-8-32(9-7-31)20-11-10-12(23)16(17-13(24)4-3-5-14(17)33)18(25)19(11)29-21(30-20)22(26,27)28;;/h3-7,12H,1-2,8-11H2;2-5,10,33H,1,6-9H2;;1H2/q;;+1;/p-1.

What are the key properties of 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?

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 has a molecular weight of 1075.67 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).