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]-2,5-dimethylpiperazine-1-carboxylate

C26H35N7O2 — CID 176685310

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]-2,5-dimethylpiperazine-1-carboxylate
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c1ncnc2N1CC(C)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C26H35N7O2/c1-8-19(12-27)11-20(28-7)33-15-26(9-10-26)21-22(29-16-30-23(21)33)31-13-18(3)32(14-17(31)2)24(34)35-25(4,5)6/h8,11,16-18H,1,9-10,13-15H2,2-7H3/b19-11+,28-20+
InChIKeyWDWONHXZSDMLFB-JFTOXHQKSA-N
MW477.61 g/mol
LogP3.83
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]-2,5-dimethylpiperazine-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]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685310) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 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]-2,5-dimethylpiperazine-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]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID176685310
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
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]-2,5-dimethylpiperazine-1-carboxylate
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c1ncnc2N1CC(C)N(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C26H35N7O2/c1-8-19(12-27)11-20(28-7)33-15-26(9-10-26)21-22(29-16-30-23(21)33)31-13-18(3)32(14-17(31)2)24(34)35-25(4,5)6/h8,11,16-18H,1,9-10,13-15H2,2-7H3/b19-11+,28-20+
InChIKeyWDWONHXZSDMLFB-JFTOXHQKSA-N
XLogP3.83
TPSA97.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.83
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

(E)-4-[4-[(5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
CID 178052964
(E)-2-ethenyl-4-[4-(2-methylazetidin-1-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 178052516
tert-butyl (2R,5S)-4-[7-[1-(cyanomethyl)cyclopropanecarbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685168
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
(E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
CID 178052831
tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523
tert-butyl (2R,5S)-4-[7-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 178052857
2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
CID 176685084
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017
2-[4-[(5S)-4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685038
6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
CID 176685290
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598

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]-2,5-dimethylpiperazine-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]-2,5-dimethylpiperazine-1-carboxylate (CID 176685310) 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]-2,5-dimethylpiperazine-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]-2,5-dimethylpiperazine-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]-2,5-dimethylpiperazine-1-carboxylate is C=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c1ncnc2N1CC(C)N(C(=O)OC(C)(C)C)CC1C.
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]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is WDWONHXZSDMLFB-JFTOXHQKSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-8-19(12-27)11-20(28-7)33-15-26(9-10-26)21-22(29-16-30-23(21)33)31-13-18(3)32(14-17(31)2)24(34)35-25(4,5)6/h8,11,16-18H,1,9-10,13-15H2,2-7H3/b19-11+,28-20+.
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]-2,5-dimethylpiperazine-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]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 3.83, 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]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).