tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C24H34N8O2 — CID 176685152

About tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685152) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 176685152
• Molecular Formula: C24H34N8O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.28
• IUPAC Name: tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cnc(N)cn2)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H34N8O2/c1-15-12-31(22(33)34-23(3,4)5)16(2)11-30(15)20-19-21(29-14-28-20)32(13-24(19)7-6-8-24)18-10-26-17(25)9-27-18/h9-10,14-16H,6-8,11-13H2,1-5H3,(H2,25,26)/t15-,16+/m0/s1
• InChIKey: UBKLOMQGLLKPON-JKSUJKDBSA-N
• XLogP: 3.26
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176685152) is tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cnc(N)cn2)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is UBKLOMQGLLKPON-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H34N8O2/c1-15-12-31(22(33)34-23(3,4)5)16(2)11-30(15)20-19-21(29-14-28-20)32(13-24(19)7-6-8-24)18-10-26-17(25)9-27-18/h9-10,14-16H,6-8,11-13H2,1-5H3,(H2,25,26)/t15-,16+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[7-(5-aminopyrazin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).