1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C125H145Cl4F4N33O7 — CID 161407478

About 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 161407478) has the molecular formula C125H145Cl4F4N33O7 and a molecular weight of 2439.56 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161407478
• Molecular Formula: C125H145Cl4F4N33O7
• Molecular Weight: 2439.56 g/mol
• Exact Mass: 2436.07
• IUPAC Name: 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]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)ccc5c(N)noc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Nc3ccn(C)c3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(CC)CC)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCC(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H40ClFN8O2.C32H40ClFN8O2.C30H31ClFN9O.C30H34ClFN8O2/c1-6-25(44)42-16-21(5)43(17-20(42)4)32-22-15-23(34)27(26-19(3)7-8-24-28(26)31(36)40-39-24)29(35)30(22)37-33(38-32)45-14-13-41-11-9-18(2)10-12-41;1-7-24(43)41-16-20(6)42(17-19(41)5)31-21-15-22(33)26(25-18(4)11-12-23-27(25)30(35)39-38-23)28(34)29(21)36-32(37-31)44-14-10-13-40(8-2)9-3;1-6-22(42)40-12-17(4)41(13-16(40)3)29-19-11-20(31)24(23-15(2)7-8-21-25(23)28(33)38-37-21)26(32)27(19)35-30(36-29)34-18-9-10-39(5)14-18;1-7-22(41)39-11-17(4)40(12-16(39)3)29-20-10-21(31)24(23-15(2)8-9-19-27(23)42-36-28(19)33)25(32)26(20)34-30(35-29)38-13-18(14-38)37(5)6/h6-8,15,18,20-21H,1,9-14,16-17H2,2-5H3,(H3,36,39,40);7,11-12,15,19-20H,1,8-10,13-14,16-17H2,2-6H3,(H3,35,38,39);6-11,14,16-17H,1,12-13H2,2-5H3,(H3,33,37,38)(H,34,35,36);7-10,16-18H,1,11-14H2,2-6H3,(H2,33,36)/t20-,21+;19-,20+;2*16-,17+/m1111/s1
• InChIKey: VVAKJMKOSDUGKK-IELQNIPKSA-N
• XLogP: 21.19
• TPSA: 461.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2439.56
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 161407478) is 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-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-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]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)ccc5c(N)noc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(Nc3ccn(C)c3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(CC)CC)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCC(C)CC3)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-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is VVAKJMKOSDUGKK-IELQNIPKSA-N. The full InChI is InChI=1S/C33H40ClFN8O2.C32H40ClFN8O2.C30H31ClFN9O.C30H34ClFN8O2/c1-6-25(44)42-16-21(5)43(17-20(42)4)32-22-15-23(34)27(26-19(3)7-8-24-28(26)31(36)40-39-24)29(35)30(22)37-33(38-32)45-14-13-41-11-9-18(2)10-12-41;1-7-24(43)41-16-20(6)42(17-19(41)5)31-21-15-22(33)26(25-18(4)11-12-23-27(25)30(35)39-38-23)28(34)29(21)36-32(37-31)44-14-10-13-40(8-2)9-3;1-6-22(42)40-12-17(4)41(13-16(40)3)29-19-11-20(31)24(23-15(2)7-8-21-25(23)28(33)38-37-21)26(32)27(19)35-30(36-29)34-18-9-10-39(5)14-18;1-7-22(41)39-11-17(4)40(12-16(39)3)29-20-10-21(31)24(23-15(2)8-9-19-27(23)42-36-28(19)33)25(32)26(20)34-30(35-29)38-13-18(14-38)37(5)6/h6-8,15,18,20-21H,1,9-14,16-17H2,2-5H3,(H3,36,39,40);7,11-12,15,19-20H,1,8-10,13-14,16-17H2,2-6H3,(H3,35,38,39);6-11,14,16-17H,1,12-13H2,2-5H3,(H3,33,37,38)(H,34,35,36);7-10,16-18H,1,11-14H2,2-6H3,(H2,33,36)/t20-,21+;19-,20+;2*16-,17+/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2439.56 g/mol, XLogP of 21.19, 27 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(3-amino-6-methyl-1,2-benzoxazol-7-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-2-[3-(diethylamino)propoxy]-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-(4-methylpiperidin-1-yl)ethoxy]quinazolin-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-[(1-methylpyrrol-3-yl)amino]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161407478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).