1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one

C124H140Cl4F7N31O9 — CID 157136000

About 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 157136000) has the molecular formula C124H140Cl4F7N31O9 and a molecular weight of 2483.49 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 157136000
• Molecular Formula: C124H140Cl4F7N31O9
• Molecular Weight: 2483.49 g/mol
• Exact Mass: 2480.01
• IUPAC Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]c(=O)[nH]c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)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(OCCN3CC(C)(F)C3)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(OCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H36ClF2N7O3.2C31H35ClF2N8O2.C30H34ClFN8O2/c1-6-23(43)41-14-19(4)42(15-18(41)3)30-20-13-21(33)25(24-17(2)7-8-22-26(24)29(36)39-45-22)27(34)28(20)37-31(38-30)44-12-11-40-10-9-32(5,35)16-40;2*1-6-22(43)41-12-18(4)42(13-17(41)3)29-19-11-20(32)24(23-16(2)7-8-21-25(23)28(35)39-38-21)26(33)27(19)36-30(37-29)44-10-9-40-14-31(5,34)15-40;1-7-22(41)39-11-17(4)40(12-16(39)3)28-19-10-20(31)24(23-15(2)8-9-21-27(23)35-30(42)33-21)25(32)26(19)34-29(36-28)38-13-18(14-38)37(5)6/h6-8,13,18-19H,1,9-12,14-16H2,2-5H3,(H2,36,39);2*6-8,11,17-18H,1,9-10,12-15H2,2-5H3,(H3,35,38,39);7-10,16-18H,1,11-14H2,2-6H3,(H2,33,35,42)/t18-,19+,32?;2*17-,18+;16-,17+/m1111/s1
• InChIKey: AJPZIZGLNFUZIG-NMLLDPETSA-N
• XLogP: 19.26
• TPSA: 451.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2483.49
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one (CID 157136000) is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]c(=O)[nH]c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CC(C)(F)C3)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(OCCN3CC(C)(F)C3)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(OCCN3CCC(C)(F)C3)nc3c(F)c(-c4c(C)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one?

The InChIKey is AJPZIZGLNFUZIG-NMLLDPETSA-N. The full InChI is InChI=1S/C32H36ClF2N7O3.2C31H35ClF2N8O2.C30H34ClFN8O2/c1-6-23(43)41-14-19(4)42(15-18(41)3)30-20-13-21(33)25(24-17(2)7-8-22-26(24)29(36)39-45-22)27(34)28(20)37-31(38-30)44-12-11-40-10-9-32(5,35)16-40;2*1-6-22(43)41-12-18(4)42(13-17(41)3)29-19-11-20(32)24(23-16(2)7-8-21-25(23)28(35)39-38-21)26(33)27(19)36-30(37-29)44-10-9-40-14-31(5,34)15-40;1-7-22(41)39-11-17(4)40(12-16(39)3)28-19-10-20(31)24(23-15(2)8-9-21-27(23)35-30(42)33-21)25(32)26(19)34-29(36-28)38-13-18(14-38)37(5)6/h6-8,13,18-19H,1,9-12,14-16H2,2-5H3,(H2,36,39);2*6-8,11,17-18H,1,9-10,12-15H2,2-5H3,(H3,35,38,39);7-10,16-18H,1,11-14H2,2-6H3,(H2,33,35,42)/t18-,19+,32?;2*17-,18+;16-,17+/m1111/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one?

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 2483.49 g/mol, XLogP of 19.26, 26 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-8-fluoro-2-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethoxy]quinazolin-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-(3-fluoro-3-methylazetidin-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-5-methyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 157136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).