tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C61H74Cl2F2N16O4 — CID 146658773

About tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 146658773) has the molecular formula C61H74Cl2F2N16O4 and a molecular weight of 1204.27 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 146658773
• Molecular Formula: C61H74Cl2F2N16O4
• Molecular Weight: 1204.27 g/mol
• Exact Mass: 1202.54
• IUPAC Name: tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc2n[nH]c(CO)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(OCc4[nH]nc5ccc(C)c(-c6c(Cl)cc7c(N8C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]8C)nc(N8CC(N(C)C)C8)nc7c6F)c45)C[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F
• InChI: InChI=1S/C61H74Cl2F2N16O4/c1-30-14-16-42-50(44(28-82)72-70-42)46(30)48-40(62)19-39-55(52(48)64)67-59(77-26-37(27-77)75(12)13)69-57(39)79-22-35(6)81(23-34(79)5)84-29-45-51-43(71-73-45)17-15-31(2)47(51)49-41(63)18-38-54(53(49)65)66-58(76-24-36(25-76)74(10)11)68-56(38)78-20-33(4)80(21-32(78)3)60(83)85-61(7,8)9/h14-19,32-37,82H,20-29H2,1-13H3,(H,70,72)(H,71,73)/t32-,33+,34-,35+/m0/s1
• InChIKey: QVSISRKWANRZJJ-OQIMXIDESA-N
• XLogP: 9.72
• TPSA: 190.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.27
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 146658773) is tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc2n[nH]c(CO)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(OCc4[nH]nc5ccc(C)c(-c6c(Cl)cc7c(N8C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]8C)nc(N8CC(N(C)C)C8)nc7c6F)c45)C[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F.

What is the InChIKey of tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is QVSISRKWANRZJJ-OQIMXIDESA-N. The full InChI is InChI=1S/C61H74Cl2F2N16O4/c1-30-14-16-42-50(44(28-82)72-70-42)46(30)48-40(62)19-39-55(52(48)64)67-59(77-26-37(27-77)75(12)13)69-57(39)79-22-35(6)81(23-34(79)5)84-29-45-51-43(71-73-45)17-15-31(2)47(51)49-41(63)18-38-54(53(49)65)66-58(76-24-36(25-76)74(10)11)68-56(38)78-20-33(4)80(21-32(78)3)60(83)85-61(7,8)9/h14-19,32-37,82H,20-29H2,1-13H3,(H,70,72)(H,71,73)/t32-,33+,34-,35+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 1204.27 g/mol, XLogP of 9.72, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[6-chloro-7-[3-[[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[3-(hydroxymethyl)-5-methyl-2H-indazol-4-yl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]oxymethyl]-5-methyl-2H-indazol-4-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146658773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).