[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H23N7O2 — CID 168869599

About [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 168869599) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 168869599
• Molecular Formula: C23H23N7O2
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.19
• IUPAC Name: [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)c5occc5n4)C[C@@H]3C2)c1
• InChI: InChI=1S/C23H23N7O2/c1-14-3-4-20(30-24-6-7-25-30)18(9-14)22(31)28-10-16-12-29(13-17(16)11-28)23-26-15(2)21-19(27-23)5-8-32-21/h3-9,16-17H,10-13H2,1-2H3/t16-,17+
• InChIKey: KFLUOVHMJXFZJR-CALCHBBNSA-N
• XLogP: 2.63
• TPSA: 93.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 168869599) is [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)c5occc5n4)C[C@@H]3C2)c1.

What is the InChIKey of [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is KFLUOVHMJXFZJR-CALCHBBNSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-14-3-4-20(30-24-6-7-25-30)18(9-14)22(31)28-10-16-12-29(13-17(16)11-28)23-26-15(2)21-19(27-23)5-8-32-21/h3-9,16-17H,10-13H2,1-2H3/t16-,17+.

What are the key properties of [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 429.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 168869599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).