(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

C29H29ClN6O3S — CID 142892294

About (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (PubChem CID 142892294) has the molecular formula C29H29ClN6O3S and a molecular weight of 577.11 g/mol. Its IUPAC name is (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
• PubChem CID: 142892294
• Molecular Formula: C29H29ClN6O3S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.17
• IUPAC Name: (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
• SMILES: Cc1cc(Cl)cc(N2C(=O)[C@@](C)(Cc3ccc(-c4cncnc4)cc3)n3c(S(=O)(=O)N4CCCC4C)cnc32)c1
• InChI: InChI=1S/C29H29ClN6O3S/c1-19-11-24(30)13-25(12-19)35-27(37)29(3,14-21-6-8-22(9-7-21)23-15-31-18-32-16-23)36-26(17-33-28(35)36)40(38,39)34-10-4-5-20(34)2/h6-9,11-13,15-18,20H,4-5,10,14H2,1-3H3/t20?,29-/m1/s1
• InChIKey: ZDUIYGURGWEQHR-NORZDRCHSA-N
• XLogP: 5.11
• TPSA: 101.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?

The IUPAC name of (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (CID 142892294) is (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?

The canonical SMILES for (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is Cc1cc(Cl)cc(N2C(=O)[C@@](C)(Cc3ccc(-c4cncnc4)cc3)n3c(S(=O)(=O)N4CCCC4C)cnc32)c1.

What is the InChIKey of (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?

The InChIKey is ZDUIYGURGWEQHR-NORZDRCHSA-N. The full InChI is InChI=1S/C29H29ClN6O3S/c1-19-11-24(30)13-25(12-19)35-27(37)29(3,14-21-6-8-22(9-7-21)23-15-31-18-32-16-23)36-26(17-33-28(35)36)40(38,39)34-10-4-5-20(34)2/h6-9,11-13,15-18,20H,4-5,10,14H2,1-3H3/t20?,29-/m1/s1.

What are the key properties of (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?

(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one has a molecular weight of 577.11 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 142892294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).