1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one

C53H44ClF5N14O4S2 — CID 123227880

About 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one

1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 123227880) has the molecular formula C53H44ClF5N14O4S2 and a molecular weight of 1135.61 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
• PubChem CID: 123227880
• Molecular Formula: C53H44ClF5N14O4S2
• Molecular Weight: 1135.61 g/mol
• Exact Mass: 1134.27
• IUPAC Name: 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
• SMILES: Nc1nccc(-c2nc(N3CCOC(c4cc(-c5nc(N6CCOCC6)sc5-c5cccc(N6CCN(c7ccc(Cl)cc7)C6=O)c5F)nc(N)n4)C3)sc2-c2cccc(N3CCN(c4ccc(C(F)(F)F)cc4)C3=O)c2F)n1
• InChI: InChI=1S/C53H44ClF5N14O4S2/c54-30-9-13-32(14-10-30)71-18-20-73(52(71)75)39-6-2-4-34(42(39)56)46-44(67-49(78-46)68-21-24-76-25-22-68)37-27-36(64-48(61)65-37)40-28-69(23-26-77-40)50-66-43(35-15-16-62-47(60)63-35)45(79-50)33-3-1-5-38(41(33)55)72-19-17-70(51(72)74)31-11-7-29(8-12-31)53(57,58)59/h1-16,27,40H,17-26,28H2,(H2,60,62,63)(H2,61,64,65)
• InChIKey: DICOEVQTHOEWKY-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 201.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.61
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?

The IUPAC name of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 123227880) is 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one.

What is the SMILES notation for 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?

The canonical SMILES for 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one is Nc1nccc(-c2nc(N3CCOC(c4cc(-c5nc(N6CCOCC6)sc5-c5cccc(N6CCN(c7ccc(Cl)cc7)C6=O)c5F)nc(N)n4)C3)sc2-c2cccc(N3CCN(c4ccc(C(F)(F)F)cc4)C3=O)c2F)n1.

What is the InChIKey of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?

The InChIKey is DICOEVQTHOEWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44ClF5N14O4S2/c54-30-9-13-32(14-10-30)71-18-20-73(52(71)75)39-6-2-4-34(42(39)56)46-44(67-49(78-46)68-21-24-76-25-22-68)37-27-36(64-48(61)65-37)40-28-69(23-26-77-40)50-66-43(35-15-16-62-47(60)63-35)45(79-50)33-3-1-5-38(41(33)55)72-19-17-70(51(72)74)31-11-7-29(8-12-31)53(57,58)59/h1-16,27,40H,17-26,28H2,(H2,60,62,63)(H2,61,64,65).

What are the key properties of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one?

1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 1135.61 g/mol, XLogP of 10.27, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(4-chlorophenyl)-2-oxoimidazolidin-1-yl]-2-fluorophenyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]pyrimidin-4-yl]morpholin-4-yl]-4-(2-aminopyrimidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 123227880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).