(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C28H39N5O3S — CID 24937413

About (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 24937413) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• PubChem CID: 24937413
• Molecular Formula: C28H39N5O3S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.28
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C(C)C)C3)CC2C1
• InChI: InChI=1S/C28H39N5O3S/c1-19(2)37(35,36)33-16-25(17-33)26(22-8-6-5-7-9-22)10-11-31-12-23-14-32(15-24(23)13-31)28(34)27-20(3)29-18-30-21(27)4/h5-9,18-19,23-26H,10-17H2,1-4H3
• InChIKey: DFPLYLKKYSEABD-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 24937413) is (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C(C)C)C3)CC2C1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

The InChIKey is DFPLYLKKYSEABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-19(2)37(35,36)33-16-25(17-33)26(22-8-6-5-7-9-22)10-11-31-12-23-14-32(15-24(23)13-31)28(34)27-20(3)29-18-30-21(27)4/h5-9,18-19,23-26H,10-17H2,1-4H3.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 525.72 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[2-[3-phenyl-3-(1-propan-2-ylsulfonylazetidin-3-yl)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 24937413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).