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

C125H137Cl4F6N25O8 — CID 158062283

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-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-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158062283) has the molecular formula C125H137Cl4F6N25O8 and a molecular weight of 2382.49 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-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-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158062283
• Molecular Formula: C125H137Cl4F6N25O8
• Molecular Weight: 2382.49 g/mol
• Exact Mass: 2379.03
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)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(C)ccc5[nH]ncc45)c(F)c3n2)C1.[2H]C([2H])([2H])N(C)C1CN(c2nc(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.[2H]C([2H])([2H])N(C)C1CN(c2nc(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
• InChI: InChI=1S/2C32H34ClFN6O2.C31H35ClF3N5O3.C30H34ClFN8O/c2*1-6-27(42)39-14-19(3)40(15-18(39)2)31-25-13-26(33)28(24-12-22(41)11-20-9-7-8-10-23(20)24)29(34)30(25)35-32(36-31)38-16-21(17-38)37(4)5;1-5-24(42)39-15-19(3)40(16-18(39)2)29-20-14-21(32)25(26-22(33)8-6-9-23(26)41)27(34)28(20)36-30(37-29)43-13-7-11-38-12-10-31(4,35)17-38;1-7-24(41)39-12-18(4)40(13-17(39)3)29-20-10-22(31)26(25-16(2)8-9-23-21(25)11-33-36-23)27(32)28(20)34-30(35-29)38-14-19(15-38)37(5)6/h2*6-13,18-19,21,41H,1,14-17H2,2-5H3;5-6,8-9,14,18-19,41H,1,7,10-13,15-17H2,2-4H3;7-11,17-19H,1,12-15H2,2-6H3,(H,33,36)/t2*18-,19+;18-,19+,31?;17-,18+/m1111/s1/i2*4D3;;5D3
• InChIKey: FKUHIHWMWOTCRO-FLTGWMEISA-N
• XLogP: 21.00
• TPSA: 318.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.49
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-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-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158062283) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-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-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-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-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)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(C)ccc5[nH]ncc45)c(F)c3n2)C1.[2H]C([2H])([2H])N(C)C1CN(c2nc(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.[2H]C([2H])([2H])N(C)C1CN(c2nc(N3C[C@@H](C)N(C(=O)C=C)C[C@@H]3C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.

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

The InChIKey is FKUHIHWMWOTCRO-FLTGWMEISA-N. The full InChI is InChI=1S/2C32H34ClFN6O2.C31H35ClF3N5O3.C30H34ClFN8O/c2*1-6-27(42)39-14-19(3)40(15-18(39)2)31-25-13-26(33)28(24-12-22(41)11-20-9-7-8-10-23(20)24)29(34)30(25)35-32(36-31)38-16-21(17-38)37(4)5;1-5-24(42)39-15-19(3)40(16-18(39)2)29-20-14-21(32)25(26-22(33)8-6-9-23(26)41)27(34)28(20)36-30(37-29)43-13-7-11-38-12-10-31(4,35)17-38;1-7-24(41)39-12-18(4)40(13-17(39)3)29-20-10-22(31)26(25-16(2)8-9-23-21(25)11-33-36-23)27(32)28(20)34-30(35-29)38-14-19(15-38)37(5)6/h2*6-13,18-19,21,41H,1,14-17H2,2-5H3;5-6,8-9,14,18-19,41H,1,7,10-13,15-17H2,2-4H3;7-11,17-19H,1,12-15H2,2-6H3,(H,33,36)/t2*18-,19+;18-,19+,31?;17-,18+/m1111/s1/i2*4D3;;5D3.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-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-(2-fluoro-6-hydroxyphenyl)-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2382.49 g/mol, XLogP of 21.00, 26 rotatable bonds, 4 hydrogen bond donors, and 28 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-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-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-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(trideuteriomethyl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158062283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).