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

C120H135Cl4F5N28O5 — CID 158180953

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

1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158180953) has the molecular formula C120H135Cl4F5N28O5 and a molecular weight of 2286.39 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158180953
• Molecular Formula: C120H135Cl4F5N28O5
• Molecular Weight: 2286.39 g/mol
• Exact Mass: 2282.98
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)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(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4ccccc4O)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/2C32H36ClFN8O.C28H31ClF2N6O.C28H32ClFN6O2/c1-6-26(43)41-13-19(4)42(14-18(41)3)31-22-11-24(33)28(27-17(2)7-10-25-23(27)12-35-38-25)29(34)30(22)36-32(37-31)40-15-21(16-40)39(5)20-8-9-20;1-6-25(43)41-13-19(4)42(14-18(41)3)31-23-11-24(33)27(26-17(2)7-8-20-12-35-38-29(20)26)28(34)30(23)36-32(37-31)40-15-22(16-40)39(5)21-9-10-21;1-6-23(38)36-12-17(3)37(13-16(36)2)27-20-11-21(29)24(19-9-7-8-10-22(19)30)25(31)26(20)32-28(33-27)35-14-18(15-35)34(4)5;1-6-23(38)35-12-17(3)36(13-16(35)2)27-20-11-21(29)24(19-9-7-8-10-22(19)37)25(30)26(20)31-28(32-27)34-14-18(15-34)33(4)5/h6-7,10-12,18-21H,1,8-9,13-16H2,2-5H3,(H,35,38);6-8,11-12,18-19,21-22H,1,9-10,13-16H2,2-5H3,(H,35,38);6-11,16-18H,1,12-15H2,2-5H3;6-11,16-18,37H,1,12-15H2,2-5H3/t2*18-,19+;2*16-,17+/m1111/s1
• InChIKey: FYOWRGMTAQZBJI-HZBXLMEWSA-N
• XLogP: 19.08
• TPSA: 300.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.39
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158180953) is 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)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-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)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(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4ccccc4O)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is FYOWRGMTAQZBJI-HZBXLMEWSA-N. The full InChI is InChI=1S/2C32H36ClFN8O.C28H31ClF2N6O.C28H32ClFN6O2/c1-6-26(43)41-13-19(4)42(14-18(41)3)31-22-11-24(33)28(27-17(2)7-10-25-23(27)12-35-38-25)29(34)30(22)36-32(37-31)40-15-21(16-40)39(5)20-8-9-20;1-6-25(43)41-13-19(4)42(14-18(41)3)31-23-11-24(33)27(26-17(2)7-8-20-12-35-38-29(20)26)28(34)30(23)36-32(37-31)40-15-22(16-40)39(5)21-9-10-21;1-6-23(38)36-12-17(3)37(13-16(36)2)27-20-11-21(29)24(19-9-7-8-10-22(19)30)25(31)26(20)32-28(33-27)35-14-18(15-35)34(4)5;1-6-23(38)35-12-17(3)36(13-16(35)2)27-20-11-21(29)24(19-9-7-8-10-22(19)37)25(30)26(20)31-28(32-27)34-14-18(15-34)33(4)5/h6-7,10-12,18-21H,1,8-9,13-16H2,2-5H3,(H,35,38);6-8,11-12,18-19,21-22H,1,9-10,13-16H2,2-5H3,(H,35,38);6-11,16-18H,1,12-15H2,2-5H3;6-11,16-18,37H,1,12-15H2,2-5H3/t2*18-,19+;2*16-,17+/m1111/s1.

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

1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2286.39 g/mol, XLogP of 19.08, 22 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(methyl)amino]azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-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-(2-fluorophenyl)quinazolin-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-(2-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).