1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C92H81Cl4F7N18O8 — CID 158124743

About 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158124743) has the molecular formula C92H81Cl4F7N18O8 and a molecular weight of 1841.58 g/mol. Its IUPAC name is 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158124743
• Molecular Formula: C92H81Cl4F7N18O8
• Molecular Weight: 1841.58 g/mol
• Exact Mass: 1838.51
• IUPAC Name: 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C(=O)C1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](CC)C1.C=CC(=O)N1C[C@@H](C)N(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C25H24ClFN6O.2C23H21ClF2N4O2.C21H15ClF2N4O3/c1-5-20(34)32-10-14(3)33(15(4)11-32)25-16-8-18(26)22(23(27)24(16)28-12-29-25)21-13(2)6-7-19-17(21)9-30-31-19;1-4-18(32)29-9-12(2)30(13(3)10-29)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31;1-3-13-11-29(18(32)4-2)8-9-30(13)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)31;1-2-15(30)27-6-7-28(16(31)9-27)21-11-8-12(22)17(19(24)20(11)25-10-26-21)18-13(23)4-3-5-14(18)29/h5-9,12,14-15H,1,10-11H2,2-4H3,(H,30,31);4-8,11-13,31H,1,9-10H2,2-3H3;4-7,10,12-13,31H,2-3,8-9,11H2,1H3;2-5,8,10,29H,1,6-7,9H2/t14-,15+;12-,13-;13-;/m.00./s1
• InChIKey: FSAJVBYTNFAAKV-IBCZUFNCSA-N
• XLogP: 17.27
• TPSA: 303.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.58
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158124743) is 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C(=O)C1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](CC)C1.C=CC(=O)N1C[C@@H](C)N(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is FSAJVBYTNFAAKV-IBCZUFNCSA-N. The full InChI is InChI=1S/C25H24ClFN6O.2C23H21ClF2N4O2.C21H15ClF2N4O3/c1-5-20(34)32-10-14(3)33(15(4)11-32)25-16-8-18(26)22(23(27)24(16)28-12-29-25)21-13(2)6-7-19-17(21)9-30-31-19;1-4-18(32)29-9-12(2)30(13(3)10-29)23-14-8-15(24)19(21(26)22(14)27-11-28-23)20-16(25)6-5-7-17(20)31;1-3-13-11-29(18(32)4-2)8-9-30(13)23-14-10-15(24)19(21(26)22(14)27-12-28-23)20-16(25)6-5-7-17(20)31;1-2-15(30)27-6-7-28(16(31)9-27)21-11-8-12(22)17(19(24)20(11)25-10-26-21)18-13(23)4-3-5-14(18)29/h5-9,12,14-15H,1,10-11H2,2-4H3,(H,30,31);4-8,11-13,31H,1,9-10H2,2-3H3;4-7,10,12-13,31H,2-3,8-9,11H2,1H3;2-5,8,10,29H,1,6-7,9H2/t14-,15+;12-,13-;13-;/m.00./s1.

What are the key properties of 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1841.58 g/mol, XLogP of 17.27, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one;1-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-4-prop-2-enoylpiperazin-2-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158124743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).