5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine

C20H27FN8O — CID 123489928

About 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine

5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine (PubChem CID 123489928) has the molecular formula C20H27FN8O and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine
• PubChem CID: 123489928
• Molecular Formula: C20H27FN8O
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.23
• IUPAC Name: 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine
• SMILES: CCOc1ncc(F)c(Nc2n[nH]c3c2CN([C@H]2NCCN4C=CCC24)C3(C)C)n1
• InChI: InChI=1S/C20H27FN8O/c1-4-30-19-23-10-13(21)17(25-19)24-16-12-11-29(20(2,3)15(12)26-27-16)18-14-6-5-8-28(14)9-7-22-18/h5,8,10,14,18,22H,4,6-7,9,11H2,1-3H3,(H2,23,24,25,26,27)/t14?,18-/m1/s1
• InChIKey: MRNUFXWZNWGJNI-XPKAQORNSA-N
• XLogP: 2.05
• TPSA: 94.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine?

The IUPAC name of 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine (CID 123489928) is 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine.

What is the SMILES notation for 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine?

The canonical SMILES for 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine is CCOc1ncc(F)c(Nc2n[nH]c3c2CN([C@H]2NCCN4C=CCC24)C3(C)C)n1.

What is the InChIKey of 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine?

The InChIKey is MRNUFXWZNWGJNI-XPKAQORNSA-N. The full InChI is InChI=1S/C20H27FN8O/c1-4-30-19-23-10-13(21)17(25-19)24-16-12-11-29(20(2,3)15(12)26-27-16)18-14-6-5-8-28(14)9-7-22-18/h5,8,10,14,18,22H,4,6-7,9,11H2,1-3H3,(H2,23,24,25,26,27)/t14?,18-/m1/s1.

What are the key properties of 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine?

5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine has a molecular weight of 414.49 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine is sourced from PubChem (CID 123489928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).