(E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile

C28H35N7O3 — CID 178052708

IUPAC(E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCOC2=O)C[C@@H]1C
InChIInChI=1S/C28H35N7O3/c1-6-20(13-29)12-21(30-5)35-16-28(8-7-9-28)22-23(31-17-32-24(22)35)33-14-19(3)34(15-18(33)2)25(36)27(4)10-11-38-26(27)37/h6,12,17-19H,1,7-11,14-16H2,2-5H3/b20-12+,30-21+/t18-,19+,27?/m0/s1
InChIKeyIZDFHLVBFHBUED-DTHMTGCKSA-N
MW517.63 g/mol
LogP2.76
Rot. Bonds4

About (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile

(E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile (PubChem CID 178052708) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
PubChem CID178052708
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name(E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCOC2=O)C[C@@H]1C
InChIInChI=1S/C28H35N7O3/c1-6-20(13-29)12-21(30-5)35-16-28(8-7-9-28)22-23(31-17-32-24(22)35)33-14-19(3)34(15-18(33)2)25(36)27(4)10-11-38-26(27)37/h6,12,17-19H,1,7-11,14-16H2,2-5H3/b20-12+,30-21+/t18-,19+,27?/m0/s1
InChIKeyIZDFHLVBFHBUED-DTHMTGCKSA-N
XLogP2.76
TPSA115.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.76
H-Bond Donors ≤ 50
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile with MolForge

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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
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)-2,5-dimethyl-4-[7-(oxolane-3-carbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
CID 176685031
(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-[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
3-[(2R,5S)-4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]oxolane-3-carbonitrile
CID 178052834
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]oxetane-3-carbonitrile;ethane
CID 178052842
(E)-2-[(E)-2-[4-[4-(3-methoxy-1-methylpyrrolidine-3-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
CID 178052848
4-[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]oxane-4-carbonitrile
CID 178052925
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]oxetane-3-carbonitrile
CID 178052843

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
The IUPAC name of (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile (CID 178052708) is (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile.
What is the SMILES notation for (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
The canonical SMILES for (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCOC2=O)C[C@@H]1C.
What is the InChIKey of (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
The InChIKey is IZDFHLVBFHBUED-DTHMTGCKSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-6-20(13-29)12-21(30-5)35-16-28(8-7-9-28)22-23(31-17-32-24(22)35)33-14-19(3)34(15-18(33)2)25(36)27(4)10-11-38-26(27)37/h6,12,17-19H,1,7-11,14-16H2,2-5H3/b20-12+,30-21+/t18-,19+,27?/m0/s1.
What are the key properties of (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
(E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile has a molecular weight of 517.63 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(2S,5R)-2,5-dimethyl-4-(3-methyl-2-oxooxolane-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 178052708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).