(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one

C28H24Cl2FN7O4S — CID 71002329

About (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one

(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 71002329) has the molecular formula C28H24Cl2FN7O4S and a molecular weight of 644.52 g/mol. Its IUPAC name is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 71002329
• Molecular Formula: C28H24Cl2FN7O4S
• Molecular Weight: 644.52 g/mol
• Exact Mass: 643.10
• IUPAC Name: (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(c2ccc(-c4cncnc4)c(F)c2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C28H24Cl2FN7O4S/c1-17(39)35-5-7-36(8-6-35)43(41,42)25-15-34-27-37(22-11-20(29)10-21(30)12-22)26(40)28(2,38(25)27)19-3-4-23(24(31)9-19)18-13-32-16-33-14-18/h3-4,9-16H,5-8H2,1-2H3/t28-/m1/s1
• InChIKey: UTFWZJJVZRJXRV-MUUNZHRXSA-N
• XLogP: 4.08
• TPSA: 121.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one?

The IUPAC name of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one (CID 71002329) is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one?

The canonical SMILES for (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one is CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(c2ccc(-c4cncnc4)c(F)c2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.

What is the InChIKey of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is UTFWZJJVZRJXRV-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H24Cl2FN7O4S/c1-17(39)35-5-7-36(8-6-35)43(41,42)25-15-34-27-37(22-11-20(29)10-21(30)12-22)26(40)28(2,38(25)27)19-3-4-23(24(31)9-19)18-13-32-16-33-14-18/h3-4,9-16H,5-8H2,1-2H3/t28-/m1/s1.

What are the key properties of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one?

(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 644.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-(3-fluoro-4-pyrimidin-5-ylphenyl)-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 71002329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).