1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C126H144Cl4F4N30O5 — CID 158995248

About 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158995248) has the molecular formula C126H144Cl4F4N30O5 and a molecular weight of 2376.55 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158995248
• Molecular Formula: C126H144Cl4F4N30O5
• Molecular Weight: 2376.55 g/mol
• Exact Mass: 2373.06
• IUPAC Name: 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-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(C)ccc5cnn(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5ncn(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5occc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C6CC6)c45)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H38ClFN8O.2C31H36ClFN8O.C31H34ClFN6O2/c1-7-25(44)43-18(3)13-41(14-19(43)4)32-22-12-23(34)27(26-17(2)8-11-24-28(26)30(39-38-24)20-9-10-20)29(35)31(22)36-33(37-32)42-15-21(16-42)40(5)6;1-8-24(42)40-13-19(4)41(14-18(40)3)30-22-11-23(32)26(25-17(2)9-10-20-12-34-38(7)29(20)25)27(33)28(22)35-31(36-30)39-15-21(16-39)37(5)6;1-8-24(42)40-12-19(4)41(13-18(40)3)30-21-11-22(32)26(25-17(2)9-10-23-29(25)38(7)16-34-23)27(33)28(21)35-31(36-30)39-14-20(15-39)37(5)6;1-7-25(40)38-13-19(4)39(14-18(38)3)30-22-12-23(32)27(26-17(2)8-9-24-21(26)10-11-41-24)28(33)29(22)34-31(35-30)37-15-20(16-37)36(5)6/h7-8,11-12,18-21H,1,9-10,13-16H2,2-6H3,(H,38,39);8-12,18-19,21H,1,13-16H2,2-7H3;8-11,16,18-20H,1,12-15H2,2-7H3;7-12,18-20H,1,13-16H2,2-6H3/t4*18-,19+/m.111/s1
• InChIKey: JQQWKKLTLQATJV-YZNWOCSZSA-N
• XLogP: 20.31
• TPSA: 300.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2376.55
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	1
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-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158995248) is 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-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(C)ccc5cnn(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5ncn(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5occc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C6CC6)c45)c(Cl)cc23)C[C@@H]1C.

What is the InChIKey of 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is JQQWKKLTLQATJV-YZNWOCSZSA-N. The full InChI is InChI=1S/C33H38ClFN8O.2C31H36ClFN8O.C31H34ClFN6O2/c1-7-25(44)43-18(3)13-41(14-19(43)4)32-22-12-23(34)27(26-17(2)8-11-24-28(26)30(39-38-24)20-9-10-20)29(35)31(22)36-33(37-32)42-15-21(16-42)40(5)6;1-8-24(42)40-13-19(4)41(14-18(40)3)30-22-11-23(32)26(25-17(2)9-10-20-12-34-38(7)29(20)25)27(33)28(22)35-31(36-30)39-15-21(16-39)37(5)6;1-8-24(42)40-12-19(4)41(13-18(40)3)30-21-11-22(32)26(25-17(2)9-10-23-29(25)38(7)16-34-23)27(33)28(21)35-31(36-30)39-14-20(15-39)37(5)6;1-7-25(40)38-13-19(4)39(14-18(38)3)30-22-12-23(32)27(26-17(2)8-9-24-21(26)10-11-41-24)28(33)29(22)34-31(35-30)37-15-20(16-37)36(5)6/h7-8,11-12,18-21H,1,9-10,13-16H2,2-6H3,(H,38,39);8-12,18-19,21H,1,13-16H2,2-7H3;8-11,16,18-20H,1,12-15H2,2-7H3;7-12,18-20H,1,13-16H2,2-6H3/t4*18-,19+/m.111/s1.

What are the key properties of 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2376.55 g/mol, XLogP of 20.31, 21 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethylbenzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1-benzofuran-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158995248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).