(E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile

C27H34N8O — CID 178052799

IUPAC(E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
SMILESC=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C(C)(C)C#N)C[C@@H]1C
InChIInChI=1S/C27H34N8O/c1-7-20(12-28)11-21(30-6)35-16-27(9-8-10-27)22-23(31-17-32-24(22)35)33-13-19(3)34(14-18(33)2)25(36)26(4,5)15-29/h7,11,17-19H,6,8-10,13-14,16H2,1-5H3/b20-7+,21-11+/t18-,19+/m0/s1
InChIKeyUMCSWPMBVWDXJX-HHCXQTEYSA-N
MW486.62 g/mol
LogP3.71
Rot. Bonds5

About (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile

(E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (PubChem CID 178052799) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
PubChem CID178052799
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC Name(E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
SMILESC=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C(C)(C)C#N)C[C@@H]1C
InChIInChI=1S/C27H34N8O/c1-7-20(12-28)11-21(30-6)35-16-27(9-8-10-27)22-23(31-17-32-24(22)35)33-13-19(3)34(14-18(33)2)25(36)26(4,5)15-29/h7,11,17-19H,6,8-10,13-14,16H2,1-5H3/b20-7+,21-11+/t18-,19+/m0/s1
InChIKeyUMCSWPMBVWDXJX-HHCXQTEYSA-N
XLogP3.71
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
(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
(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
3-[5-Methyl-4-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
CID 132126923
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 (2R,5S)-4-[7-(5-cyano-2-oxo-1H-pyridin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685025
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile?
The IUPAC name of (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile (CID 178052799) is (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile is C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C(C)(C)C#N)C[C@@H]1C.
What is the InChIKey of (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile?
The InChIKey is UMCSWPMBVWDXJX-HHCXQTEYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-7-20(12-28)11-21(30-6)35-16-27(9-8-10-27)22-23(31-17-32-24(22)35)33-13-19(3)34(14-18(33)2)25(36)26(4,5)15-29/h7,11,17-19H,6,8-10,13-14,16H2,1-5H3/b20-7+,21-11+/t18-,19+/m0/s1.
What are the key properties of (E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile?
(E)-2-[(E)-2-[4-[(2S,5R)-4-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile has a molecular weight of 486.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 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-(2-cyano-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile is sourced from PubChem (CID 178052799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).