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

C26H33FN8O — CID 178052514

IUPAC2-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
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CCC1C.CNC(=O)C(C)(C#N)CF
InChIInChI=1S/C20H24N6.C6H9FN2O/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(3-7,4-8)5(10)9-2/h4,10,13-14H,1,5-9,12H2,2-3H3;3H2,1-2H3,(H,9,10)/b15-10+,22-16+;
InChIKeyMSHZUQLQWLFIOQ-VIFRYGLYSA-N
MW492.60 g/mol
LogP3.21
Rot. Bonds5

About 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

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 (PubChem CID 178052514) has the molecular formula C26H33FN8O and a molecular weight of 492.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID178052514
Molecular FormulaC26H33FN8O
Molecular Weight492.60 g/mol
Exact Mass492.28
IUPAC Name2-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
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CCC1C.CNC(=O)C(C)(C#N)CF
InChIInChI=1S/C20H24N6.C6H9FN2O/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(3-7,4-8)5(10)9-2/h4,10,13-14H,1,5-9,12H2,2-3H3;3H2,1-2H3,(H,9,10)/b15-10+,22-16+;
InChIKeyMSHZUQLQWLFIOQ-VIFRYGLYSA-N
XLogP3.21
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.21
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

[(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone
CID 176685072
3-[4-[7-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazin-1-yl]-2-(fluoromethyl)-2-methyl-3-oxopropanenitrile
CID 176685075
(2E)-3-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-N-methylpenta-2,4-dienimidoyl cyanide
CID 176685216
(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
(2Z)-2,5-diamino-4-[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]hexa-2,4-dienenitrile
CID 176685156
(2Z,4E)-2,5-diamino-4-[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]hexa-2,4-dienenitrile;ethane;ethene
CID 176685155
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
(E)-4-[4-[(5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methanimidoylbut-2-enenitrile
CID 176685277
(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
CID 176685312
(E)-2-[(E)-2-[4-[(2S,5R)-4-(1,3-dimethyl-2-oxopyrrolidine-3-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylamino)ethenyl]but-2-enenitrile
CID 178052458
(E)-2-[(E)-2-(dimethylamino)-2-[4-[(2S,5R)-4-[(2R)-1,2-dimethylazetidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052480
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CCC1C.CNC(=O)C(C)(C#N)CF.
What is the InChIKey of 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?
The InChIKey is MSHZUQLQWLFIOQ-VIFRYGLYSA-N. The full InChI is InChI=1S/C20H24N6.C6H9FN2O/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(3-7,4-8)5(10)9-2/h4,10,13-14H,1,5-9,12H2,2-3H3;3H2,1-2H3,(H,9,10)/b15-10+,22-16+;.
What are the key properties of 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?
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 has a molecular weight of 492.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).