[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone

C25H26N6OS — CID 172549906

About [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone

[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone (PubChem CID 172549906) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone
• PubChem CID: 172549906
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone
• SMILES: Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-c5ncc(C)s5)cn5ccccc45)C[C@H]3C2)n1
• InChI: InChI=1S/C25H26N6OS/c1-15-8-16(2)28-25(27-15)31-12-18-10-30(11-19(18)13-31)24(32)22-20(23-26-9-17(3)33-23)14-29-7-5-4-6-21(22)29/h4-9,14,18-19H,10-13H2,1-3H3/t18-,19+
• InChIKey: PNKPCNLLRPXYMR-KDURUIRLSA-N
• XLogP: 3.99
• TPSA: 66.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone?

The IUPAC name of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone (CID 172549906) is [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone.

What is the SMILES notation for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone?

The canonical SMILES for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone is Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(-c5ncc(C)s5)cn5ccccc45)C[C@H]3C2)n1.

What is the InChIKey of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone?

The InChIKey is PNKPCNLLRPXYMR-KDURUIRLSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-15-8-16(2)28-25(27-15)31-12-18-10-30(11-19(18)13-31)24(32)22-20(23-26-9-17(3)33-23)14-29-7-5-4-6-21(22)29/h4-9,14,18-19H,10-13H2,1-3H3/t18-,19+.

What are the key properties of [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone?

[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone has a molecular weight of 458.59 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(5-methyl-1,3-thiazol-2-yl)indolizin-1-yl]methanone is sourced from PubChem (CID 172549906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).