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

C26H31F3N8O2 — CID 176685085

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

tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685085) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-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-[6-cyano-2-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 176685085
• Molecular Formula: C26H31F3N8O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.25
• IUPAC Name: tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-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)CN3c2cc(C#N)nc(C(F)(F)F)n2)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31F3N8O2/c1-15-12-36(23(38)39-24(3,4)5)16(2)11-35(15)20-19-21(32-14-31-20)37(13-25(19)7-6-8-25)18-9-17(10-30)33-22(34-18)26(27,28)29/h9,14-16H,6-8,11-13H2,1-5H3/t15-,16+/m0/s1
• InChIKey: UPWOYQPCHRFYEQ-JKSUJKDBSA-N
• XLogP: 4.56
• TPSA: 111.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-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-[6-cyano-2-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176685085) is tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-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-[6-cyano-2-(trifluoromethyl)pyrimidin-4-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-[6-cyano-2-(trifluoromethyl)pyrimidin-4-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)CN3c2cc(C#N)nc(C(F)(F)F)n2)[C@@H](C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is UPWOYQPCHRFYEQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-15-12-36(23(38)39-24(3,4)5)16(2)11-35(15)20-19-21(32-14-31-20)37(13-25(19)7-6-8-25)18-9-17(10-30)33-22(34-18)26(27,28)29/h9,14-16H,6-8,11-13H2,1-5H3/t15-,16+/m0/s1.

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

tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[7-[6-cyano-2-(trifluoromethyl)pyrimidin-4-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).