1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C119H118Cl4F7N23O11 — CID 157336530

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157336530) has the molecular formula C119H118Cl4F7N23O11 and a molecular weight of 2321.20 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157336530
• Molecular Formula: C119H118Cl4F7N23O11
• Molecular Weight: 2321.20 g/mol
• Exact Mass: 2317.80
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)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)ccc5[nH]ccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3ccccc3=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H35ClFN7O.C30H28ClF2N5O4.C30H30ClF2N5O3.C28H25ClF2N6O3/c1-7-25(41)39-13-19(4)40(14-18(39)3)30-22-12-23(32)27(26-17(2)8-9-24-21(26)10-11-34-24)28(33)29(22)35-31(36-30)38-15-20(16-38)37(5)6;1-4-23(40)37-15-18(3)38(16-17(37)2)29-19-14-20(31)25(26-21(32)8-7-9-22(26)39)27(33)28(19)34-30(35-29)42-13-12-36-11-6-5-10-24(36)41;1-5-24(40)37-15-19(4)38(16-18(37)3)29-20-14-21(31)25(26-22(32)9-6-10-23(26)39)27(33)28(20)34-30(35-29)41-13-12-36-11-7-8-17(36)2;1-3-22(39)37-12-11-36(15-16(37)2)27-17-14-18(29)23(24-19(30)6-4-7-20(24)38)25(31)26(17)34-28(35-27)40-13-8-21-32-9-5-10-33-21/h7-12,18-20,34H,1,13-16H2,2-6H3;4-11,14,17-18,39H,1,12-13,15-16H2,2-3H3;5-11,14,18-19,39H,1,12-13,15-16H2,2-4H3;3-7,9-10,14,16,38H,1,8,11-13,15H2,2H3/t18-,19+;17-,18+;18-,19+;16-/m1111/s1
• InChIKey: BFXBKQGZKURGHX-VMBWQCGCSA-N
• XLogP: 20.33
• TPSA: 360.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2321.20
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 157336530) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)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-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)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)ccc5[nH]ccc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3ccccc3=O)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-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BFXBKQGZKURGHX-VMBWQCGCSA-N. The full InChI is InChI=1S/C31H35ClFN7O.C30H28ClF2N5O4.C30H30ClF2N5O3.C28H25ClF2N6O3/c1-7-25(41)39-13-19(4)40(14-18(39)3)30-22-12-23(32)27(26-17(2)8-9-24-21(26)10-11-34-24)28(33)29(22)35-31(36-30)38-15-20(16-38)37(5)6;1-4-23(40)37-15-18(3)38(16-17(37)2)29-19-14-20(31)25(26-21(32)8-7-9-22(26)39)27(33)28(19)34-30(35-29)42-13-12-36-11-6-5-10-24(36)41;1-5-24(40)37-15-19(4)38(16-18(37)3)29-20-14-21(31)25(26-22(32)9-6-10-23(26)39)27(33)28(20)34-30(35-29)41-13-12-36-11-7-8-17(36)2;1-3-22(39)37-12-11-36(15-16(37)2)27-17-14-18(29)23(24-19(30)6-4-7-20(24)38)25(31)26(17)34-28(35-27)40-13-8-21-32-9-5-10-33-21/h7-12,18-20,34H,1,13-16H2,2-6H3;4-11,14,17-18,39H,1,12-13,15-16H2,2-3H3;5-11,14,18-19,39H,1,12-13,15-16H2,2-4H3;3-7,9-10,14,16,38H,1,8,11-13,15H2,2H3/t18-,19+;17-,18+;18-,19+;16-/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 2321.20 g/mol, XLogP of 20.33, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]oxyethyl]pyridin-2-one;1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157336530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).