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

C28H36N8O2 — CID 178052843

IUPAC3-[(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
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)COC2)C[C@@H]1C
InChIInChI=1S/C28H36N8O2/c1-6-21(11-29)10-22(33(4)5)36-15-27(8-7-9-27)23-24(31-18-32-25(23)36)34-12-20(3)35(13-19(34)2)26(37)28(14-30)16-38-17-28/h6,10,18-20H,7-9,12-13,15-17H2,1-5H3/b21-6+,22-10+/t19-,20+/m0/s1
InChIKeyPQSCIEPDRWFJEE-JAEAQKSRSA-N
MW516.65 g/mol
LogP2.56
Rot. Bonds5

About 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

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 (PubChem CID 178052843) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID178052843
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name3-[(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
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)COC2)C[C@@H]1C
InChIInChI=1S/C28H36N8O2/c1-6-21(11-29)10-22(33(4)5)36-15-27(8-7-9-27)23-24(31-18-32-25(23)36)34-12-20(3)35(13-19(34)2)26(37)28(14-30)16-38-17-28/h6,10,18-20H,7-9,12-13,15-17H2,1-5H3/b21-6+,22-10+/t19-,20+/m0/s1
InChIKeyPQSCIEPDRWFJEE-JAEAQKSRSA-N
XLogP2.56
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
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
(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
tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685180
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)COC2)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is PQSCIEPDRWFJEE-JAEAQKSRSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-6-21(11-29)10-22(33(4)5)36-15-27(8-7-9-27)23-24(31-18-32-25(23)36)34-12-20(3)35(13-19(34)2)26(37)28(14-30)16-38-17-28/h6,10,18-20H,7-9,12-13,15-17H2,1-5H3/b21-6+,22-10+/t19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 516.65 g/mol, XLogP of 2.56, 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-(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 is sourced from PubChem (CID 178052843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).