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

C28H34N8O2 — CID 178052834

IUPAC3-[(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
SMILESC=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CCOC2)C[C@@H]1C
InChIInChI=1S/C28H34N8O2/c1-5-21(12-29)11-22(31-4)36-16-27(7-6-8-27)23-24(32-18-33-25(23)36)34-13-20(3)35(14-19(34)2)26(37)28(15-30)9-10-38-17-28/h5,11,18-20H,4,6-10,13-14,16-17H2,1-3H3/b21-5+,22-11+/t19-,20+,28?/m0/s1
InChIKeyNOODEHODEKAUBE-LOZHYMGUSA-N
MW514.63 g/mol
LogP3.09
Rot. Bonds5

About 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

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 (PubChem CID 178052834) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID178052834
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name3-[(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
SMILESC=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CCOC2)C[C@@H]1C
InChIInChI=1S/C28H34N8O2/c1-5-21(12-29)11-22(31-4)36-16-27(7-6-8-27)23-24(32-18-33-25(23)36)34-13-20(3)35(14-19(34)2)26(37)28(15-30)9-10-38-17-28/h5,11,18-20H,4,6-10,13-14,16-17H2,1-3H3/b21-5+,22-11+/t19-,20+,28?/m0/s1
InChIKeyNOODEHODEKAUBE-LOZHYMGUSA-N
XLogP3.09
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 176685259
6-[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]-3-methyl-2-oxopyrimidine-4-carbonitrile
CID 176685303
(E)-2-[(E)-2-[4-[4-(1,4-dioxane-2-carbonyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
CID 178052369
(E)-2-[(E)-2-(methylideneamino)-2-[4-[3-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052381
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CCOC2)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is NOODEHODEKAUBE-LOZHYMGUSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-5-21(12-29)11-22(31-4)36-16-27(7-6-8-27)23-24(32-18-33-25(23)36)34-13-20(3)35(14-19(34)2)26(37)28(15-30)9-10-38-17-28/h5,11,18-20H,4,6-10,13-14,16-17H2,1-3H3/b21-5+,22-11+/t19-,20+,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.63 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).