(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

C29H40N8O2 — CID 178052458

IUPAC(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
SMILESC/C=C(C#N)\C=C(/NC)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCN(C)C2=O)C[C@@H]1C
InChIInChI=1S/C29H40N8O2/c1-7-21(14-30)13-22(31-5)37-17-29(9-8-10-29)23-24(32-18-33-25(23)37)35-15-20(3)36(16-19(35)2)27(39)28(4)11-12-34(6)26(28)38/h7,13,18-20,31H,8-12,15-17H2,1-6H3/b21-7+,22-13+/t19-,20+,28?/m0/s1
InChIKeyWWWAUANPMAJDFI-IGMISHRQSA-N
MW532.69 g/mol
LogP2.54
Rot. Bonds5

About (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

(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 (PubChem CID 178052458) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178052458
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name(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
SMILESC/C=C(C#N)\C=C(/NC)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCN(C)C2=O)C[C@@H]1C
InChIInChI=1S/C29H40N8O2/c1-7-21(14-30)13-22(31-5)37-17-29(9-8-10-29)23-24(32-18-33-25(23)37)35-15-20(3)36(16-19(35)2)27(39)28(4)11-12-34(6)26(28)38/h7,13,18-20,31H,8-12,15-17H2,1-6H3/b21-7+,22-13+/t19-,20+,28?/m0/s1
InChIKeyWWWAUANPMAJDFI-IGMISHRQSA-N
XLogP2.54
TPSA108.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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
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
CID 176685194
3-[4-Methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 91424532
7'-cyclopentyl-2'-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]spiro[pyrrolidine-3,5'-pyrrolo[2,3-d]pyrimidine]-2,6'-dione
CID 169664319
(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
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-[(3S)-pyrrolidine-3-carbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
CID 176685226
6-amino-4-[4-[(2S,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]-1H-pyrimidin-2-one
CID 176685245

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(C#N)\C=C(/NC)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCN(C)C2=O)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is WWWAUANPMAJDFI-IGMISHRQSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-7-21(14-30)13-22(31-5)37-17-29(9-8-10-29)23-24(32-18-33-25(23)37)35-15-20(3)36(16-19(35)2)27(39)28(4)11-12-34(6)26(28)38/h7,13,18-20,31H,8-12,15-17H2,1-6H3/b21-7+,22-13+/t19-,20+,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.69 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178052458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).