bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C119H136Cl4F8N24O8 — CID 157371108

About bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157371108) has the molecular formula C119H136Cl4F8N24O8 and a molecular weight of 2324.35 g/mol. Its IUPAC name is bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157371108
• Molecular Formula: C119H136Cl4F8N24O8
• Molecular Weight: 2324.35 g/mol
• Exact Mass: 2320.96
• IUPAC Name: bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(CC)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(CC)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC4(CCCN4C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C30H33ClF2N6O2.2C30H35ClF2N6O2.C29H33ClF2N6O2/c1-5-23(41)38-13-18(3)39(14-17(38)2)28-19-12-20(31)24(25-21(32)8-6-9-22(25)40)26(33)27(19)34-29(35-28)37-15-30(16-37)10-7-11-36(30)4;2*1-6-24(41)38-13-18(5)39(14-17(38)4)29-20-12-21(31)25(26-22(32)10-9-11-23(26)40)27(33)28(20)34-30(35-29)37-15-19(16-37)36(7-2)8-3;1-5-23(40)36-11-12-38(17(4)14-36)28-19-13-20(30)24(25-21(31)9-8-10-22(25)39)26(32)27(19)33-29(34-28)37-15-18(16-37)35(6-2)7-3/h5-6,8-9,12,17-18,40H,1,7,10-11,13-16H2,2-4H3;2*6,9-12,17-19,40H,1,7-8,13-16H2,2-5H3;5,8-10,13,17-18,39H,1,6-7,11-12,14-16H2,2-4H3/t3*17-,18+;17-/m1110/s1
• InChIKey: BJTUAKDPPOHKAY-NKADWRMOSA-N
• XLogP: 19.67
• TPSA: 304.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2324.35
LogP ≤ 5	19.67
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 bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 157371108) is bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(CC)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(CC)CC)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC4(CCCN4C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BJTUAKDPPOHKAY-NKADWRMOSA-N. The full InChI is InChI=1S/C30H33ClF2N6O2.2C30H35ClF2N6O2.C29H33ClF2N6O2/c1-5-23(41)38-13-18(3)39(14-17(38)2)28-19-12-20(31)24(25-21(32)8-6-9-22(25)40)26(33)27(19)34-29(35-28)37-15-30(16-37)10-7-11-36(30)4;2*1-6-24(41)38-13-18(5)39(14-17(38)4)29-20-12-21(31)25(26-22(32)10-9-11-23(26)40)27(33)28(20)34-30(35-29)37-15-19(16-37)36(7-2)8-3;1-5-23(40)36-11-12-38(17(4)14-36)28-19-13-20(30)24(25-21(31)9-8-10-22(25)39)26(32)27(19)33-29(34-28)37-15-18(16-37)35(6-2)7-3/h5-6,8-9,12,17-18,40H,1,7,10-11,13-16H2,2-4H3;2*6,9-12,17-19,40H,1,7-8,13-16H2,2-5H3;5,8-10,13,17-18,39H,1,6-7,11-12,14-16H2,2-4H3/t3*17-,18+;17-/m1110/s1.

What are the key properties of bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2324.35 g/mol, XLogP of 19.67, 25 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2R,5S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);1-[(3S)-4-[6-chloro-2-[3-(diethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157371108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).