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

C25H37N5O4 — CID 176685115

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

tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (PubChem CID 176685115) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
• PubChem CID: 176685115
• Molecular Formula: C25H37N5O4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.28
• IUPAC Name: tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2CCCO2)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37N5O4/c1-16-13-29(23(32)34-24(3,4)5)17(2)12-28(16)20-19-21(27-15-26-20)30(14-25(19)9-7-10-25)22(31)18-8-6-11-33-18/h15-18H,6-14H2,1-5H3/t16-,17+,18?/m0/s1
• InChIKey: YFZLCJPOXPQZMO-MYFVLZFPSA-N
• XLogP: 3.26
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate (CID 176685115) is tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C(=O)C2CCCO2)[C@@H](C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is YFZLCJPOXPQZMO-MYFVLZFPSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-16-13-29(23(32)34-24(3,4)5)17(2)12-28(16)20-19-21(27-15-26-20)30(14-25(19)9-7-10-25)22(31)18-8-6-11-33-18/h15-18H,6-14H2,1-5H3/t16-,17+,18?/m0/s1.

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

tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(oxolane-2-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).