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

C128H150Cl4F4N32O4 — CID 158175243

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

1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158175243) has the molecular formula C128H150Cl4F4N32O4 and a molecular weight of 2418.63 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)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-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158175243
• Molecular Formula: C128H150Cl4F4N32O4
• Molecular Weight: 2418.63 g/mol
• Exact Mass: 2415.12
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)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(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C(C)C)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)C(C)C)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(CC)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H38ClFN8O.2C32H38ClFN8O.C31H36ClFN8O/c1-6-27(44)42-14-20(5)43(15-19(42)4)32-23-12-25(34)29(28-18(3)8-11-26-24(28)13-36-39-26)30(35)31(23)37-33(38-32)40-16-22(17-40)41(7-2)21-9-10-21;1-8-26(43)41-13-20(6)42(14-19(41)5)31-22-11-24(33)28(27-18(4)9-10-25-23(27)12-35-38-25)29(34)30(22)36-32(37-31)40-15-21(16-40)39(7)17(2)3;1-8-25(43)41-13-20(6)42(14-19(41)5)31-23-11-24(33)27(26-18(4)9-10-21-12-35-38-29(21)26)28(34)30(23)36-32(37-31)40-15-22(16-40)39(7)17(2)3;1-8-23(42)40-13-19(4)41(14-18(40)3)29-21-11-22(32)25(24-17(2)9-10-20-12-34-37-27(20)24)26(33)28(21)35-30(36-29)39-15-31(5,16-39)38(6)7/h6,8,11-13,19-22H,1,7,9-10,14-17H2,2-5H3,(H,36,39);8-12,17,19-21H,1,13-16H2,2-7H3,(H,35,38);8-12,17,19-20,22H,1,13-16H2,2-7H3,(H,35,38);8-12,18-19H,1,13-16H2,2-7H3,(H,34,37)/t3*19-,20+;18-,19+/m1111/s1
• InChIKey: FXXQKRIOGGFKTM-NVXAQZKWSA-N
• XLogP: 21.41
• TPSA: 337.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2418.63
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)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-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158175243) is 1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)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-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)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-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)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(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C(C)C)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)C(C)C)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(CC)C4CC4)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is FXXQKRIOGGFKTM-NVXAQZKWSA-N. The full InChI is InChI=1S/C33H38ClFN8O.2C32H38ClFN8O.C31H36ClFN8O/c1-6-27(44)42-14-20(5)43(15-19(42)4)32-23-12-25(34)29(28-18(3)8-11-26-24(28)13-36-39-26)30(35)31(23)37-33(38-32)40-16-22(17-40)41(7-2)21-9-10-21;1-8-26(43)41-13-20(6)42(14-19(41)5)31-22-11-24(33)28(27-18(4)9-10-25-23(27)12-35-38-25)29(34)30(22)36-32(37-31)40-15-21(16-40)39(7)17(2)3;1-8-25(43)41-13-20(6)42(14-19(41)5)31-23-11-24(33)27(26-18(4)9-10-21-12-35-38-29(21)26)28(34)30(23)36-32(37-31)40-15-22(16-40)39(7)17(2)3;1-8-23(42)40-13-19(4)41(14-18(40)3)29-21-11-22(32)25(24-17(2)9-10-20-12-34-37-27(20)24)26(33)28(21)35-30(36-29)39-15-31(5,16-39)38(6)7/h6,8,11-13,19-22H,1,7,9-10,14-17H2,2-5H3,(H,36,39);8-12,17,19-21H,1,13-16H2,2-7H3,(H,35,38);8-12,17,19-20,22H,1,13-16H2,2-7H3,(H,35,38);8-12,18-19H,1,13-16H2,2-7H3,(H,34,37)/t3*19-,20+;18-,19+/m1111/s1.

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

1-[(2R,5S)-4-[6-chloro-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2418.63 g/mol, XLogP of 21.41, 24 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-2-[3-[cyclopropyl(ethyl)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-(dimethylamino)-3-methylazetidin-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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[3-[methyl(propan-2-yl)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-(6-methyl-1H-indazol-7-yl)-2-[3-[methyl(propan-2-yl)amino]azetidin-1-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158175243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).