1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one

C52H45ClF2N14O4S2 — CID 123380368

About 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one

1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one (PubChem CID 123380368) has the molecular formula C52H45ClF2N14O4S2 and a molecular weight of 1067.61 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one
• PubChem CID: 123380368
• Molecular Formula: C52H45ClF2N14O4S2
• Molecular Weight: 1067.61 g/mol
• Exact Mass: 1066.28
• IUPAC Name: 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one
• SMILES: Nc1nccc(-c2nc(N3CCOC(c4cc(-c5nc(N6CCOCC6)sc5-c5cccc(N6CCN(c7ccc(F)c(Cl)c7)C6=O)c5)nc(N)n4)C3)sc2-c2cccc(N3CCN(c4ccc(F)cc4)C3=O)c2)n1
• InChI: InChI=1S/C52H45ClF2N14O4S2/c53-37-27-36(11-12-38(37)55)69-18-17-68(52(69)71)35-6-2-4-31(26-35)46-44(63-49(74-46)64-19-22-72-23-20-64)41-28-40(60-48(57)61-41)42-29-65(21-24-73-42)50-62-43(39-13-14-58-47(56)59-39)45(75-50)30-3-1-5-34(25-30)67-16-15-66(51(67)70)33-9-7-32(54)8-10-33/h1-14,25-28,42H,15-24,29H2,(H2,56,58,59)(H2,57,60,61)
• InChIKey: GITQTFJDTSGYFA-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 201.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.61
LogP ≤ 5	9.25
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-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one?

The IUPAC name of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one (CID 123380368) is 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one.

What is the SMILES notation for 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one?

The canonical SMILES for 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one is Nc1nccc(-c2nc(N3CCOC(c4cc(-c5nc(N6CCOCC6)sc5-c5cccc(N6CCN(c7ccc(F)c(Cl)c7)C6=O)c5)nc(N)n4)C3)sc2-c2cccc(N3CCN(c4ccc(F)cc4)C3=O)c2)n1.

What is the InChIKey of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one?

The InChIKey is GITQTFJDTSGYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45ClF2N14O4S2/c53-37-27-36(11-12-38(37)55)69-18-17-68(52(69)71)35-6-2-4-31(26-35)46-44(63-49(74-46)64-19-22-72-23-20-64)41-28-40(60-48(57)61-41)42-29-65(21-24-73-42)50-62-43(39-13-14-58-47(56)59-39)45(75-50)30-3-1-5-34(25-30)67-16-15-66(51(67)70)33-9-7-32(54)8-10-33/h1-14,25-28,42H,15-24,29H2,(H2,56,58,59)(H2,57,60,61).

What are the key properties of 1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one?

1-[3-[2-[2-[2-amino-6-[5-[3-[3-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one has a molecular weight of 1067.61 g/mol, XLogP of 9.25, 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-(3-chloro-4-fluorophenyl)-2-oxoimidazolidin-1-yl]phenyl]-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]phenyl]-3-(4-fluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 123380368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).