[(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone

C₂₀H₂₉N₅O₃ — CID 124821921

About [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone

[(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 124821921) has the molecular formula C₂₀H₂₉N₅O₃ and a molecular weight of 387.48 g/mol. Its IUPAC name is [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

• Compound Name: [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone
• PubChem CID: 124821921
• Molecular Formula: C₂₀H₂₉N₅O₃
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone
• SMILES: CN1CCN(c2ncc3c(n2)[C@]2(CCN(C(=O)[C@H]4CCOC4)C2)COC3)CC1
• InChI: InChI=1S/C20H29N5O3/c1-23-5-7-24(8-6-23)19-21-10-16-12-28-14-20(17(16)22-19)3-4-25(13-20)18(26)15-2-9-27-11-15/h10,15H,2-9,11-14H2,1H3/t15-,20-/m0/s1
• InChIKey: YXZUSHGNRLWBJE-YWZLYKJASA-N
• XLogP: 0.27
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone?

The IUPAC name of [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone (CID 124821921) is [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone.

What is the SMILES notation for [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone?

The canonical SMILES for [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone is CN1CCN(c2ncc3c(n2)[C@]2(CCN(C(=O)[C@H]4CCOC4)C2)COC3)CC1.

What is the InChIKey of [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone?

The InChIKey is YXZUSHGNRLWBJE-YWZLYKJASA-N. The full InChI is InChI=1S/C20H29N5O3/c1-23-5-7-24(8-6-23)19-21-10-16-12-28-14-20(17(16)22-19)3-4-25(13-20)18(26)15-2-9-27-11-15/h10,15H,2-9,11-14H2,1H3/t15-,20-/m0/s1.

What are the key properties of [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone?

[(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 387.48 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-2-(4-methylpiperazin-1-yl)spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 124821921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124821921 — identifiers, structure, computed properties (public domain)

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