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

C29H26Cl2FN7O4S — CID 59923787

About (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[(3-fluoro-4-pyrimidin-5-ylphenyl)methyl]-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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 59923787) has the molecular formula C29H26Cl2FN7O4S and a molecular weight of 658.54 g/mol. Its IUPAC name is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[(3-fluoro-4-pyrimidin-5-ylphenyl)methyl]-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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 59923787
• Molecular Formula: C29H26Cl2FN7O4S
• Molecular Weight: 658.54 g/mol
• Exact Mass: 657.11
• IUPAC Name: (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[(3-fluoro-4-pyrimidin-5-ylphenyl)methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-c4cncnc4)c(F)c2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C29H26Cl2FN7O4S/c1-18(40)36-5-7-37(8-6-36)44(42,43)26-16-35-28-38(23-11-21(30)10-22(31)12-23)27(41)29(2,39(26)28)13-19-3-4-24(25(32)9-19)20-14-33-17-34-15-20/h3-4,9-12,14-17H,5-8,13H2,1-2H3/t29-/m1/s1
• InChIKey: CMSYWAGBPTWMKR-GDLZYMKVSA-N
• XLogP: 4.28
• TPSA: 121.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.54
LogP ≤ 5	4.28
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)methyl]-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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one (CID 59923787) is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[(3-fluoro-4-pyrimidin-5-ylphenyl)methyl]-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)methyl]-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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one is CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is CMSYWAGBPTWMKR-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H26Cl2FN7O4S/c1-18(40)36-5-7-37(8-6-36)44(42,43)26-16-35-28-38(23-11-21(30)10-22(31)12-23)27(41)29(2,39(26)28)13-19-3-4-24(25(32)9-19)20-14-33-17-34-15-20/h3-4,9-12,14-17H,5-8,13H2,1-2H3/t29-/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)methyl]-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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 658.54 g/mol, XLogP of 4.28, 6 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)methyl]-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).