tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile

C26H37N7O2 — CID 178052748

IUPACtert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC[C@@H]1C.CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H24N6.C6H13NO2/c1-4-15(11-21)10-16(22-3)26-12-20(7-5-8-20)17-18(23-13-24-19(17)26)25-9-6-14(25)2;1-6(2,3)9-5(8)7-4/h4,10,13-14H,1,5-9,12H2,2-3H3;1-4H3,(H,7,8)/b15-10+,22-16+;/t14-;/m0./s1
InChIKeyWOFZFYATNLPNRW-CXLIUVFNSA-N
MW479.63 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile

tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile (PubChem CID 178052748) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
PubChem CID178052748
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Nametert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC[C@@H]1C.CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H24N6.C6H13NO2/c1-4-15(11-21)10-16(22-3)26-12-20(7-5-8-20)17-18(23-13-24-19(17)26)25-9-6-14(25)2;1-6(2,3)9-5(8)7-4/h4,10,13-14H,1,5-9,12H2,2-3H3;1-4H3,(H,7,8)/b15-10+,22-16+;/t14-;/m0./s1
InChIKeyWOFZFYATNLPNRW-CXLIUVFNSA-N
XLogP4.12
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 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 2-methyl-4-spiro[6,7-dihydropyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-ylpiperazine-1-carboxylate;(2S)-2-ethylhexanenitrile
CID 176685181
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
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
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
6-azaspiro[3.4]octan-5-one;(E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 178052483
2-cyano-3-fluoro-N,2-dimethylpropanamide;(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 178052514
tert-butyl N-[1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-methylazetidin-3-yl]-N-methylcarbamate
CID 178052563
tert-butyl N-[1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]azetidin-3-yl]-N-methylcarbamate
CID 178052616
1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide
CID 178052782
3-[(2R,5S)-4-[7-[(1E,3E)-3-cyano-1-(dimethylamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]azetidine-3-carbonitrile;molecular hydrogen
CID 178052821

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile?
The IUPAC name of tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile (CID 178052748) is tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile.
What is the SMILES notation for tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile?
The canonical SMILES for tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC[C@@H]1C.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile?
The InChIKey is WOFZFYATNLPNRW-CXLIUVFNSA-N. The full InChI is InChI=1S/C20H24N6.C6H13NO2/c1-4-15(11-21)10-16(22-3)26-12-20(7-5-8-20)17-18(23-13-24-19(17)26)25-9-6-14(25)2;1-6(2,3)9-5(8)7-4/h4,10,13-14H,1,5-9,12H2,2-3H3;1-4H3,(H,7,8)/b15-10+,22-16+;/t14-;/m0./s1.
What are the key properties of tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile?
tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile has a molecular weight of 479.63 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 178052748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).