1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C160H190Cl5F5N42O7 — CID 159498175

About 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159498175) has the molecular formula C160H190Cl5F5N42O7 and a molecular weight of 3085.82 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159498175
• Molecular Formula: C160H190Cl5F5N42O7
• Molecular Weight: 3085.82 g/mol
• Exact Mass: 3081.42
• IUPAC Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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)ccc5n[nH]c(CC)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(NCCC(=C)N(C)C)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(NCCC(=C)N3CCCC3)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(OCCN3CCCCC3)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(OCCN3CCCCC3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H39ClFN9O.2C32H38ClFN8O2.C32H38ClFN8O.C31H37ClFN9O/c1-6-25(45)43-16-21(5)44(17-20(43)4)32-22-15-23(34)27(26-18(2)9-10-24-28(26)31(36)41-40-24)29(35)30(22)38-33(39-32)37-12-11-19(3)42-13-7-8-14-42;2*1-5-24(43)41-16-20(4)42(17-19(41)3)31-21-15-22(33)26(25-18(2)9-10-23-27(25)30(35)39-38-23)28(34)29(21)36-32(37-31)44-14-13-40-11-7-6-8-12-40;1-8-23-28-24(38-37-23)11-10-17(3)26(28)27-22(33)12-21-30(29(27)34)35-32(40-15-20(16-40)39(6)7)36-31(21)42-14-18(4)41(13-19(42)5)25(43)9-2;1-8-23(43)41-14-19(5)42(15-18(41)4)30-20-13-21(32)25(24-16(2)9-10-22-26(24)29(34)39-38-22)27(33)28(20)36-31(37-30)35-12-11-17(3)40(6)7/h6,9-10,15,20-21H,1,3,7-8,11-14,16-17H2,2,4-5H3,(H3,36,40,41)(H,37,38,39);2*5,9-10,15,19-20H,1,6-8,11-14,16-17H2,2-4H3,(H3,35,38,39);9-12,18-20H,2,8,13-16H2,1,3-7H3,(H,37,38);8-10,13,18-19H,1,3,11-12,14-15H2,2,4-7H3,(H3,34,38,39)(H,35,36,37)/t20-,21+;2*19-,20+;2*18-,19+/m11111/s1
• InChIKey: LZATWRVMYJAACE-GRZGETSBSA-N
• XLogP: 27.09
• TPSA: 556.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3085.82
LogP ≤ 5	27.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159498175) is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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)ccc5n[nH]c(CC)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(NCCC(=C)N(C)C)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(NCCC(=C)N3CCCC3)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(OCCN3CCCCC3)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(OCCN3CCCCC3)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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is LZATWRVMYJAACE-GRZGETSBSA-N. The full InChI is InChI=1S/C33H39ClFN9O.2C32H38ClFN8O2.C32H38ClFN8O.C31H37ClFN9O/c1-6-25(45)43-16-21(5)44(17-20(43)4)32-22-15-23(34)27(26-18(2)9-10-24-28(26)31(36)41-40-24)29(35)30(22)38-33(39-32)37-12-11-19(3)42-13-7-8-14-42;2*1-5-24(43)41-16-20(4)42(17-19(41)3)31-21-15-22(33)26(25-18(2)9-10-23-27(25)30(35)39-38-23)28(34)29(21)36-32(37-31)44-14-13-40-11-7-6-8-12-40;1-8-23-28-24(38-37-23)11-10-17(3)26(28)27-22(33)12-21-30(29(27)34)35-32(40-15-20(16-40)39(6)7)36-31(21)42-14-18(4)41(13-19(42)5)25(43)9-2;1-8-23(43)41-14-19(5)42(15-18(41)4)30-20-13-21(32)25(24-16(2)9-10-22-26(24)29(34)39-38-22)27(33)28(20)36-31(37-30)35-12-11-17(3)40(6)7/h6,9-10,15,20-21H,1,3,7-8,11-14,16-17H2,2,4-5H3,(H3,36,40,41)(H,37,38,39);2*5,9-10,15,19-20H,1,6-8,11-14,16-17H2,2-4H3,(H3,35,38,39);9-12,18-20H,2,8,13-16H2,1,3-7H3,(H,37,38);8-10,13,18-19H,1,3,11-12,14-15H2,2,4-7H3,(H3,34,38,39)(H,35,36,37)/t20-,21+;2*19-,20+;2*18-,19+/m11111/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-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-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 3085.82 g/mol, XLogP of 27.09, 36 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-2-[3-(dimethylamino)but-3-enylamino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethoxy)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-(3-pyrrolidin-1-ylbut-3-enylamino)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]-7-(3-ethyl-5-methyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159498175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).