tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate

C25H33N7O2 — CID 176685278

IUPACtert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)ncnc21
InChIInChI=1S/C25H33N7O2/c1-7-18(13-26)12-19(27-6)32-15-25(8-9-25)20-21(28-16-29-22(20)32)30-10-11-31(17(2)14-30)23(33)34-24(3,4)5/h7,12,16-17H,1,8-11,14-15H2,2-6H3/b18-12+,27-19+
InChIKeyMVLFPUAFRGPVRQ-MSAIBCSISA-N
MW463.59 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 176685278) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID176685278
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Nametert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)ncnc21
InChIInChI=1S/C25H33N7O2/c1-7-18(13-26)12-19(27-6)32-15-25(8-9-25)20-21(28-16-29-22(20)32)30-10-11-31(17(2)14-30)23(33)34-24(3,4)5/h7,12,16-17H,1,8-11,14-15H2,2-6H3/b18-12+,27-19+
InChIKeyMVLFPUAFRGPVRQ-MSAIBCSISA-N
XLogP3.44
TPSA97.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-4-(2'-fluorospiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188463
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
(E)-2-ethenyl-4-[4-[(2S,5R)-4-(3-fluoro-2-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 176685198
(E)-2-ethenyl-4-[4-[4-[1-(fluoromethyl)cyclopropanecarbonyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 176685233
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-cyclobutylspiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 176188449
tert-butyl (2R,5S)-4-[7-(3-cyanocyclopentyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188487
tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188490
tert-butyl (2R,5S)-4-[7-[2-(dimethylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188555
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)-4-[7-(2-cyanocyclopropanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate (CID 176685278) is tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate is C=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)ncnc21.
What is the InChIKey of tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MVLFPUAFRGPVRQ-MSAIBCSISA-N. The full InChI is InChI=1S/C25H33N7O2/c1-7-18(13-26)12-19(27-6)32-15-25(8-9-25)20-21(28-16-29-22(20)32)30-10-11-31(17(2)14-30)23(33)34-24(3,4)5/h7,12,16-17H,1,8-11,14-15H2,2-6H3/b18-12+,27-19+.
What are the key properties of tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 463.59 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176685278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).