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

C25H34N8O2 — CID 176685241

IUPACtert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C2=CNNC(C#N)=C2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N8O2/c1-16-13-32(23(34)35-24(3,4)5)17(2)12-31(16)21-20-22(28-15-27-21)33(14-25(20)7-6-8-25)19-9-18(10-26)30-29-11-19/h9,11,15-17,29-30H,6-8,12-14H2,1-5H3/t16-,17+/m0/s1
InChIKeyUETLOOKKAOLKSQ-DLBZAZTESA-N
MW478.60 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-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-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685241) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID176685241
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Nametert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3C2=CNNC(C#N)=C2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34N8O2/c1-16-13-32(23(34)35-24(3,4)5)17(2)12-31(16)21-20-22(28-15-27-21)33(14-25(20)7-6-8-25)19-9-18(10-26)30-29-11-19/h9,11,15-17,29-30H,6-8,12-14H2,1-5H3/t16-,17+/m0/s1
InChIKeyUETLOOKKAOLKSQ-DLBZAZTESA-N
XLogP2.91
TPSA109.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

tert-butyl (2R,5S)-4-[7-(4-amino-1-methyl-2H-pyridin-2-yl)-3'-fluorospiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685116
5-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1,2-dihydropyridazine-3-carbonitrile
CID 176685194
tert-butyl (2R,5S)-2,5-dimethyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate
CID 176188401
tert-butyl (2R,5S)-4-[7-(ethylcarbamoyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188556
tert-butyl (2R,5S)-4-[7-(5-cyano-2-oxo-1H-pyridin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685025
tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-oxopiperazine-1-carboxylate;ethene
CID 176685029
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
CID 176685163
tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685180
tert-butyl 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile
CID 176685181
5-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1,2-dihydropyridazine-3-carbonitrile;ethane
CID 176685193
tert-butyl (2R)-4-[7-[(E)-3-imino-1-(methylamino)-3-(methylideneamino)prop-1-enyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate;ethane
CID 176685201
tert-butyl (3R)-4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-3-methylpiperazine-1-carboxylate
CID 176685221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-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-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176685241) is tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-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-1,2-dihydropyridazin-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-1,2-dihydropyridazin-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)CN3C2=CNNC(C#N)=C2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UETLOOKKAOLKSQ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H34N8O2/c1-16-13-32(23(34)35-24(3,4)5)17(2)12-31(16)21-20-22(28-15-27-21)33(14-25(20)7-6-8-25)19-9-18(10-26)30-29-11-19/h9,11,15-17,29-30H,6-8,12-14H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-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-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 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-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).