1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C123H140Cl4F6N32O6 — CID 157381359

About 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157381359) has the molecular formula C123H140Cl4F6N32O6 and a molecular weight of 2418.49 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157381359
• Molecular Formula: C123H140Cl4F6N32O6
• Molecular Weight: 2418.49 g/mol
• Exact Mass: 2415.03
• IUPAC Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-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)ccc5[nH]c(C)nc45)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)ccc5n[nH]c(C(F)F)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)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCCC3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H34ClF3N8O.C31H36ClFN8O2.C31H36ClFN8O.C30H34ClFN8O2/c1-7-22(44)42-11-17(4)43(12-16(42)3)30-19-10-20(32)24(23-15(2)8-9-21-25(23)28(29(34)35)39-38-21)26(33)27(19)36-31(37-30)41-13-18(14-41)40(5)6;1-5-23(42)40-15-19(4)41(16-18(40)3)30-20-14-21(32)25(24-17(2)8-9-22-26(24)29(34)38-37-22)27(33)28(20)35-31(36-30)43-13-12-39-10-6-7-11-39;1-8-24(42)40-12-18(4)41(13-17(40)3)30-21-11-22(32)26(25-16(2)9-10-23-29(25)35-19(5)34-23)27(33)28(21)36-31(37-30)39-14-20(15-39)38(6)7;1-7-22(41)39-11-17(4)40(12-16(39)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)36-42-21)26(32)27(19)34-30(35-29)38-13-18(14-38)37(5)6/h7-10,16-18,29H,1,11-14H2,2-6H3,(H,38,39);5,8-9,14,18-19H,1,6-7,10-13,15-16H2,2-4H3,(H3,34,37,38);8-11,17-18,20H,1,12-15H2,2-7H3,(H,34,35);7-10,16-18H,1,11-14H2,2-6H3,(H2,33,36)/t16-,17+;18-,19+;17-,18+;16-,17+/m1111/s1
• InChIKey: BKXOQIQBDWZYIF-FRFXTQOYSA-N
• XLogP: 19.94
• TPSA: 393.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2418.49
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

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-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 157381359) is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-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)ccc5[nH]c(C)nc45)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)ccc5n[nH]c(C(F)F)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)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCCC3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BKXOQIQBDWZYIF-FRFXTQOYSA-N. The full InChI is InChI=1S/C31H34ClF3N8O.C31H36ClFN8O2.C31H36ClFN8O.C30H34ClFN8O2/c1-7-22(44)42-11-17(4)43(12-16(42)3)30-19-10-20(32)24(23-15(2)8-9-21-25(23)28(29(34)35)39-38-21)26(33)27(19)36-31(37-30)41-13-18(14-41)40(5)6;1-5-23(42)40-15-19(4)41(16-18(40)3)30-20-14-21(32)25(24-17(2)8-9-22-26(24)29(34)38-37-22)27(33)28(20)35-31(36-30)43-13-12-39-10-6-7-11-39;1-8-24(42)40-12-18(4)41(13-17(40)3)30-21-11-22(32)26(25-16(2)9-10-23-29(25)35-19(5)34-23)27(33)28(21)36-31(37-30)39-14-20(15-39)38(6)7;1-7-22(41)39-11-17(4)40(12-16(39)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)36-42-21)26(32)27(19)34-30(35-29)38-13-18(14-38)37(5)6/h7-10,16-18,29H,1,11-14H2,2-6H3,(H,38,39);5,8-9,14,18-19H,1,6-7,10-13,15-16H2,2-4H3,(H3,34,37,38);8-11,17-18,20H,1,12-15H2,2-7H3,(H,34,35);7-10,16-18H,1,11-14H2,2-6H3,(H2,33,36)/t16-,17+;18-,19+;17-,18+;16-,17+/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2418.49 g/mol, XLogP of 19.94, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-7-[3-(difluoromethyl)-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-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-(2,5-dimethyl-1H-benzimidazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157381359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).