1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C118H134Cl4F5N29O6 — CID 161127552

About 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 161127552) has the molecular formula C118H134Cl4F5N29O6 and a molecular weight of 2291.37 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 161127552
• Molecular Formula: C118H134Cl4F5N29O6
• Molecular Weight: 2291.37 g/mol
• Exact Mass: 2287.97
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(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)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)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(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/2C30H34ClFN8O.C29H34ClF2N5O3.C29H32ClFN8O/c2*1-7-23(41)39-12-18(4)40(13-17(39)3)29-21-10-22(31)25(24-16(2)8-9-19-11-33-36-27(19)24)26(32)28(21)34-30(35-29)38-14-20(15-38)37(5)6;1-6-23(39)36-15-18(5)37(16-17(36)4)28-19-14-20(30)24(25-21(31)10-9-11-22(25)38)26(32)27(19)33-29(34-28)40-13-12-35(7-2)8-3;1-6-22(40)39-10-9-37(13-17(39)3)28-20-11-21(30)24(23-16(2)7-8-18-12-32-35-26(18)23)25(31)27(20)33-29(34-28)38-14-19(15-38)36(4)5/h2*7-11,17-18,20H,1,12-15H2,2-6H3,(H,33,36);6,9-11,14,17-18,38H,1,7-8,12-13,15-16H2,2-5H3;6-8,11-12,17,19H,1,9-10,13-15H2,2-5H3,(H,32,35)/t3*17-,18+;17-/m1111/s1
• InChIKey: ULTHYMYDAFQXAT-BZYJLJFOSA-N
• XLogP: 18.79
• TPSA: 335.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2291.37
LogP ≤ 5	18.79
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-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 161127552) is 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(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)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)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(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is ULTHYMYDAFQXAT-BZYJLJFOSA-N. The full InChI is InChI=1S/2C30H34ClFN8O.C29H34ClF2N5O3.C29H32ClFN8O/c2*1-7-23(41)39-12-18(4)40(13-17(39)3)29-21-10-22(31)25(24-16(2)8-9-19-11-33-36-27(19)24)26(32)28(21)34-30(35-29)38-14-20(15-38)37(5)6;1-6-23(39)36-15-18(5)37(16-17(36)4)28-19-14-20(30)24(25-21(31)10-9-11-22(25)38)26(32)27(19)33-29(34-28)40-13-12-35(7-2)8-3;1-6-22(40)39-10-9-37(13-17(39)3)28-20-11-21(30)24(23-16(2)7-8-18-12-32-35-26(18)23)25(31)27(20)33-29(34-28)38-14-19(15-38)36(4)5/h2*7-11,17-18,20H,1,12-15H2,2-6H3,(H,33,36);6,9-11,14,17-18,38H,1,7-8,12-13,15-16H2,2-5H3;6-8,11-12,17,19H,1,9-10,13-15H2,2-5H3,(H,32,35)/t3*17-,18+;17-/m1111/s1.

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

1-[(2R,5S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2291.37 g/mol, XLogP of 18.79, 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-[2-(diethylamino)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)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)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 161127552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).