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

C27H35N7O — CID 178052483

IUPAC6-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
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC[C@H]1C.O=C1NCCC12CCC2
InChIInChI=1S/C20H24N6.C7H11NO/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;9-6-7(2-1-3-7)4-5-8-6/h4,10,13-14H,1,5-9,12H2,2-3H3;1-5H2,(H,8,9)/b15-10+,22-16+;/t14-;/m1./s1
InChIKeyFJWOODQDVRLALG-KJHNXUNKSA-N
MW473.63 g/mol
LogP3.66
Rot. Bonds3

About 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

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 (PubChem CID 178052483) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID178052483
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name6-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
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC[C@H]1C.O=C1NCCC12CCC2
InChIInChI=1S/C20H24N6.C7H11NO/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;9-6-7(2-1-3-7)4-5-8-6/h4,10,13-14H,1,5-9,12H2,2-3H3;1-5H2,(H,8,9)/b15-10+,22-16+;/t14-;/m1./s1
InChIKeyFJWOODQDVRLALG-KJHNXUNKSA-N
XLogP3.66
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-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
(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)-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
(E)-2-[(E)-2-(dimethylamino)-2-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052488
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
(E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(1-methyl-5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052636
(E)-2-[(E)-2-(dimethylamino)-2-[4-[(5R)-4-(1,2-dimethylpyrrolidine-2-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052637
3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile
CID 178052734
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1CC[C@H]1C.O=C1NCCC12CCC2.
What is the InChIKey of 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?
The InChIKey is FJWOODQDVRLALG-KJHNXUNKSA-N. The full InChI is InChI=1S/C20H24N6.C7H11NO/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;9-6-7(2-1-3-7)4-5-8-6/h4,10,13-14H,1,5-9,12H2,2-3H3;1-5H2,(H,8,9)/b15-10+,22-16+;/t14-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 473.63 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).