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

C115H126Cl4F7N23O10 — CID 159498984

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

1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 159498984) has the molecular formula C115H126Cl4F7N23O10 and a molecular weight of 2265.22 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159498984
• Molecular Formula: C115H126Cl4F7N23O10
• Molecular Weight: 2265.22 g/mol
• Exact Mass: 2261.87
• IUPAC Name: 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2nc(C)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4O)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C31H34ClF2N7O2.C29H31ClF3N5O3.C29H35ClFN5O4.C26H26ClFN6O/c1-6-23(42)41-18(3)13-40(14-19(41)4)29-21-11-22(32)25(24-17(2)7-8-20-12-35-38-27(20)24)26(33)28(21)36-30(37-29)43-10-9-39-15-31(5,34)16-39;1-5-22(40)38-16(2)12-37(13-17(38)3)27-18-11-19(30)23(24-20(31)7-6-8-21(24)39)25(32)26(18)34-28(35-27)41-10-9-36-14-29(4,33)15-36;1-6-23(39)36-17(4)15-35(16-18(36)5)28-19-14-20(30)24(25-21(37)10-9-11-22(25)38)26(31)27(19)32-29(33-28)40-13-12-34(7-2)8-3;1-6-20(35)33-11-14(3)34(15(4)12-33)26-18-9-19(27)22(23(28)25(18)30-16(5)31-26)21-13(2)7-8-17-10-29-32-24(17)21/h6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,35,38);5-8,11,16-17,39H,1,9-10,12-15H2,2-4H3;6,9-11,14,17-18,37-38H,1,7-8,12-13,15-16H2,2-5H3;6-10,14-15H,1,11-12H2,2-5H3,(H,29,32)/t18-,19+;16-,17+;17-,18+;14-,15+
• InChIKey: LZDKJQYEPCOFET-IEMVDNABSA-N
• XLogP: 20.30
• TPSA: 352.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2265.22
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 159498984) is 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)N(c2nc(C)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN(CC)CC)nc3c(F)c(-c4c(O)cccc4O)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@@H]1C.C=CC(=O)N1[C@H](C)CN(c2nc(OCCN3CC(C)(F)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is LZDKJQYEPCOFET-IEMVDNABSA-N. The full InChI is InChI=1S/C31H34ClF2N7O2.C29H31ClF3N5O3.C29H35ClFN5O4.C26H26ClFN6O/c1-6-23(42)41-18(3)13-40(14-19(41)4)29-21-11-22(32)25(24-17(2)7-8-20-12-35-38-27(20)24)26(33)28(21)36-30(37-29)43-10-9-39-15-31(5,34)16-39;1-5-22(40)38-16(2)12-37(13-17(38)3)27-18-11-19(30)23(24-20(31)7-6-8-21(24)39)25(32)26(18)34-28(35-27)41-10-9-36-14-29(4,33)15-36;1-6-23(39)36-17(4)15-35(16-18(36)5)28-19-14-20(30)24(25-21(37)10-9-11-22(25)38)26(31)27(19)32-29(33-28)40-13-12-34(7-2)8-3;1-6-20(35)33-11-14(3)34(15(4)12-33)26-18-9-19(27)22(23(28)25(18)30-16(5)31-26)21-13(2)7-8-17-10-29-32-24(17)21/h6-8,11-12,18-19H,1,9-10,13-16H2,2-5H3,(H,35,38);5-8,11,16-17,39H,1,9-10,12-15H2,2-4H3;6,9-11,14,17-18,37-38H,1,7-8,12-13,15-16H2,2-5H3;6-10,14-15H,1,11-12H2,2-5H3,(H,29,32)/t18-,19+;16-,17+;17-,18+;14-,15+.

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

1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2265.22 g/mol, XLogP of 20.30, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[6-chloro-2-[2-(diethylamino)ethoxy]-7-(2,6-dihydroxyphenyl)-8-fluoroquinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,6S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2S,6R)-4-[6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylazetidin-1-yl)ethoxy]-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(3S,5R)-4-[6-chloro-8-fluoro-2-methyl-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159498984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).