1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

C122H105Cl4F9N24O8 — CID 158689654

About 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 158689654) has the molecular formula C122H105Cl4F9N24O8 and a molecular weight of 2348.14 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 158689654
• Molecular Formula: C122H105Cl4F9N24O8
• Molecular Weight: 2348.14 g/mol
• Exact Mass: 2344.72
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4C(N)=O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4C(F)(F)F)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(-c4ccccc4F)cc23)CC1
• InChI: InChI=1S/C30H28F3N5O.C25H20ClFN4O2.C23H20ClFN6O.C22H18ClF3N4O2.C22H19ClFN5O2/c1-36(2)13-7-12-26(39)37-14-16-38(17-15-37)30-23-18-22(20-8-3-5-10-24(20)31)27(21-9-4-6-11-25(21)32)28(33)29(23)34-19-35-30;1-2-20(33)30-9-11-31(12-10-30)25-17-13-18(26)22(23(27)24(17)28-14-29-25)21-16-6-4-3-5-15(16)7-8-19(21)32;1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17;1-2-19(32)29-6-8-30(9-7-29)21-14-10-16(23)13(11-17(14)27-12-28-21)20-15(22(24,25)26)4-3-5-18(20)31;1-2-19(30)28-6-8-29(9-7-28)22-15-10-16(23)14(11-18(15)26-12-27-22)20-13(21(25)31)4-3-5-17(20)24/h3-12,18-19H,13-17H2,1-2H3;2-8,13-14,32H,1,9-12H2;3-5,10-12H,1,6-9H2,2H3,(H,28,29);2-5,10-12,31H,1,6-9H2;2-5,10-12H,1,6-9H2,(H2,25,31)/b12-7+
• InChIKey: IGEKLQMMEJIBOJ-BLSNBFPRSA-N
• XLogP: 21.57
• TPSA: 362.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2348.14
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 158689654) is 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)ccc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4C(N)=O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4c(O)cccc4C(F)(F)F)c(Cl)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(-c4ccccc4F)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?

The InChIKey is IGEKLQMMEJIBOJ-BLSNBFPRSA-N. The full InChI is InChI=1S/C30H28F3N5O.C25H20ClFN4O2.C23H20ClFN6O.C22H18ClF3N4O2.C22H19ClFN5O2/c1-36(2)13-7-12-26(39)37-14-16-38(17-15-37)30-23-18-22(20-8-3-5-10-24(20)31)27(21-9-4-6-11-25(21)32)28(33)29(23)34-19-35-30;1-2-20(33)30-9-11-31(12-10-30)25-17-13-18(26)22(23(27)24(17)28-14-29-25)21-16-6-4-3-5-15(16)7-8-19(21)32;1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17;1-2-19(32)29-6-8-30(9-7-29)21-14-10-16(23)13(11-17(14)27-12-28-21)20-15(22(24,25)26)4-3-5-18(20)31;1-2-19(30)28-6-8-29(9-7-28)22-15-10-16(23)14(11-18(15)26-12-27-22)20-13(21(25)31)4-3-5-17(20)24/h3-12,18-19H,13-17H2,1-2H3;2-8,13-14,32H,1,9-12H2;3-5,10-12H,1,6-9H2,2H3,(H,28,29);2-5,10-12,31H,1,6-9H2;2-5,10-12H,1,6-9H2,(H2,25,31)/b12-7+;;;;.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?

1-[4-[6-chloro-8-fluoro-7-(2-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 2348.14 g/mol, XLogP of 21.57, 19 rotatable bonds, 4 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-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-hydroxy-6-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzamide;(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 158689654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).