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

C53H46ClF5N14O4S2 — CID 123656840

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

1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one (PubChem CID 123656840) has the molecular formula C53H46ClF5N14O4S2 and a molecular weight of 1137.62 g/mol. Its IUPAC name is 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one
• PubChem CID: 123656840
• Molecular Formula: C53H46ClF5N14O4S2
• Molecular Weight: 1137.62 g/mol
• Exact Mass: 1136.29
• IUPAC Name: 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one
• SMILES: Nc1nccc(-c2nc(N3CCOC(c4cc(-c5nc(N6CCOCC6)sc5-c5ccc(F)c(N6CCN(c7ccc(Cl)cc7)C6=O)c5)nc(N)n4)C3)sc2-c2ccc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)C3O)c2)n1
• InChI: InChI=1S/C53H46ClF5N14O4S2/c54-32-5-9-34(10-6-32)71-16-18-73(52(71)75)41-26-30(2-12-36(41)56)46-44(67-49(78-46)68-19-22-76-23-20-68)39-27-38(64-48(61)65-39)42-28-69(21-24-77-42)50-66-43(37-13-14-62-47(60)63-37)45(79-50)29-1-11-35(55)40(25-29)72-17-15-70(51(72)74)33-7-3-31(4-8-33)53(57,58)59/h1-14,25-27,42,51,74H,15-24,28H2,(H2,60,62,63)(H2,61,64,65)
• InChIKey: CRHDFEFFGLEINQ-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 204.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.62
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one (CID 123656840) is 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one.

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

The canonical SMILES for 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one is Nc1nccc(-c2nc(N3CCOC(c4cc(-c5nc(N6CCOCC6)sc5-c5ccc(F)c(N6CCN(c7ccc(Cl)cc7)C6=O)c5)nc(N)n4)C3)sc2-c2ccc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)C3O)c2)n1.

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

The InChIKey is CRHDFEFFGLEINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46ClF5N14O4S2/c54-32-5-9-34(10-6-32)71-16-18-73(52(71)75)41-26-30(2-12-36(41)56)46-44(67-49(78-46)68-19-22-76-23-20-68)39-27-38(64-48(61)65-39)42-28-69(21-24-77-42)50-66-43(37-13-14-62-47(60)63-37)45(79-50)29-1-11-35(55)40(25-29)72-17-15-70(51(72)74)33-7-3-31(4-8-33)53(57,58)59/h1-14,25-27,42,51,74H,15-24,28H2,(H2,60,62,63)(H2,61,64,65).

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

1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one has a molecular weight of 1137.62 g/mol, XLogP of 9.43, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-amino-6-[4-[4-(2-aminopyrimidin-4-yl)-5-[4-fluoro-3-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl]-1,3-thiazol-2-yl]morpholin-2-yl]pyrimidin-4-yl]-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)imidazolidin-2-one is sourced from PubChem (CID 123656840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).