1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C117H121Cl3F6N26O9 — CID 158843787

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158843787) has the molecular formula C117H121Cl3F6N26O9 and a molecular weight of 2258.79 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158843787
• Molecular Formula: C117H121Cl3F6N26O9
• Molecular Weight: 2258.79 g/mol
• Exact Mass: 2255.90
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccnn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccnn3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.[2H]C([2H])([2H])N(C)C1CN(c2nc(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)C1
• InChI: InChI=1S/C31H28ClFN6O3.C29H28ClFN8O2.C29H34F2N6O2.C28H31ClF2N6O2/c1-5-25(41)38-15-18(3)39(16-17(38)2)30-23-14-24(32)27(22-13-20(40)12-19-8-6-7-9-21(19)22)28(33)29(23)35-31(36-30)42-26-10-11-34-37(26)4;1-6-22(40)38-13-17(4)39(14-16(38)3)28-18-11-20(30)25(24-15(2)7-8-21-19(24)12-32-36-21)26(31)27(18)34-29(35-28)41-23-9-10-33-37(23)5;1-7-23(39)36-12-18(4)37(13-17(36)3)28-20-11-16(2)24(25-21(30)9-8-10-22(25)38)26(31)27(20)32-29(33-28)35-14-19(15-35)34(5)6;1-6-22(39)36-11-16(3)37(12-15(36)2)27-18-10-19(29)23(24-20(30)8-7-9-21(24)38)25(31)26(18)32-28(33-27)35-13-17(14-35)34(4)5/h5-14,17-18,40H,1,15-16H2,2-4H3;6-12,16-17H,1,13-14H2,2-5H3,(H,32,36);7-11,17-19,38H,1,12-15H2,2-6H3;6-10,15-17,38H,1,11-14H2,2-5H3/t17-,18+;16-,17+;17-,18+;15-,16+/m1111/s1/i;;;4D3
• InChIKey: IYONNXUZXYIHGA-AICUWKQOSA-N
• XLogP: 19.74
• TPSA: 353.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.79
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158843787) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(C)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccnn3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccnn3C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.[2H]C([2H])([2H])N(C)C1CN(c2nc(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)C1.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is IYONNXUZXYIHGA-AICUWKQOSA-N. The full InChI is InChI=1S/C31H28ClFN6O3.C29H28ClFN8O2.C29H34F2N6O2.C28H31ClF2N6O2/c1-5-25(41)38-15-18(3)39(16-17(38)2)30-23-14-24(32)27(22-13-20(40)12-19-8-6-7-9-21(19)22)28(33)29(23)35-31(36-30)42-26-10-11-34-37(26)4;1-6-22(40)38-13-17(4)39(14-16(38)3)28-18-11-20(30)25(24-15(2)7-8-21-19(24)12-32-36-21)26(31)27(18)34-29(35-28)41-23-9-10-33-37(23)5;1-7-23(39)36-12-18(4)37(13-17(36)3)28-20-11-16(2)24(25-21(30)9-8-10-22(25)38)26(31)27(20)32-29(33-28)35-14-19(15-35)34(5)6;1-6-22(39)36-11-16(3)37(12-15(36)2)27-18-10-19(29)23(24-20(30)8-7-9-21(24)38)25(31)26(18)32-28(33-27)35-13-17(14-35)34(4)5/h5-14,17-18,40H,1,15-16H2,2-4H3;6-12,16-17H,1,13-14H2,2-5H3,(H,32,36);7-11,17-19,38H,1,12-15H2,2-6H3;6-10,15-17,38H,1,11-14H2,2-5H3/t17-,18+;16-,17+;17-,18+;15-,16+/m1111/s1/i;;;4D3.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2258.79 g/mol, XLogP of 19.74, 21 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-methylpyrazol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-methylquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158843787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).