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]-2-methylazetidin-3-yl]-N-methylcarbamate

C26H35N7O2 — CID 178052878

IUPACtert-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]-2-methylazetidin-3-yl]-N-methylcarbamate
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC(N(C)C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C26H35N7O2/c1-8-18(13-27)12-20(28-6)33-15-26(10-9-11-26)21-22(29-16-30-23(21)33)32-14-19(17(32)2)31(7)24(34)35-25(3,4)5/h8,12,16-17,19H,1,9-11,14-15H2,2-7H3/b18-12+,28-20+
InChIKeyZXMVMSRJWPHZTH-IFCMFQLKSA-N
MW477.61 g/mol
LogP3.83
Rot. Bonds4

About 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]-2-methylazetidin-3-yl]-N-methylcarbamate

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]-2-methylazetidin-3-yl]-N-methylcarbamate (PubChem CID 178052878) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 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]-2-methylazetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-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]-2-methylazetidin-3-yl]-N-methylcarbamate
PubChem CID178052878
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Nametert-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]-2-methylazetidin-3-yl]-N-methylcarbamate
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC(N(C)C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C26H35N7O2/c1-8-18(13-27)12-20(28-6)33-15-26(10-9-11-26)21-22(29-16-30-23(21)33)32-14-19(17(32)2)31(7)24(34)35-25(3,4)5/h8,12,16-17,19H,1,9-11,14-15H2,2-7H3/b18-12+,28-20+
InChIKeyZXMVMSRJWPHZTH-IFCMFQLKSA-N
XLogP3.83
TPSA97.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
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

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)-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 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-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685080
tert-butyl 4-[7-(3-cyanocyclobutyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carboxylate
CID 176685157
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-(3-cyanopropanoyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685174

Frequently Asked Questions

What is the IUPAC name of 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]-2-methylazetidin-3-yl]-N-methylcarbamate?
The IUPAC name of 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]-2-methylazetidin-3-yl]-N-methylcarbamate (CID 178052878) is 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]-2-methylazetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for 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]-2-methylazetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for 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]-2-methylazetidin-3-yl]-N-methylcarbamate is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC(N(C)C(=O)OC(C)(C)C)C1C.
What is the InChIKey of 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]-2-methylazetidin-3-yl]-N-methylcarbamate?
The InChIKey is ZXMVMSRJWPHZTH-IFCMFQLKSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-8-18(13-27)12-20(28-6)33-15-26(10-9-11-26)21-22(29-16-30-23(21)33)32-14-19(17(32)2)31(7)24(34)35-25(3,4)5/h8,12,16-17,19H,1,9-11,14-15H2,2-7H3/b18-12+,28-20+.
What are the key properties of 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]-2-methylazetidin-3-yl]-N-methylcarbamate?
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]-2-methylazetidin-3-yl]-N-methylcarbamate has a molecular weight of 477.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methylazetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 178052878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).