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]azetidine-3-carbonitrile;molecular hydrogen

C28H39N9O — CID 178052821

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]azetidine-3-carbonitrile;molecular hydrogen
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CNC2)C[C@@H]1C.[H][H]
InChIInChI=1S/C28H37N9O.H2/c1-6-21(11-29)10-22(34(4)5)37-17-27(8-7-9-27)23-24(32-18-33-25(23)37)35-12-20(3)36(13-19(35)2)26(38)28(14-30)15-31-16-28;/h6,10,18-20,31H,7-9,12-13,15-17H2,1-5H3;1H/b21-6+,22-10+;/t19-,20+;/m0./s1
InChIKeyPLMILKVZBWCVMV-XXVPPANFSA-N
MW517.68 g/mol
LogP2.38
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]azetidine-3-carbonitrile;molecular hydrogen

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]azetidine-3-carbonitrile;molecular hydrogen (PubChem CID 178052821) has the molecular formula C28H39N9O and a molecular weight of 517.68 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]azetidine-3-carbonitrile;molecular hydrogen.

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]azetidine-3-carbonitrile;molecular hydrogen
PubChem CID178052821
Molecular FormulaC28H39N9O
Molecular Weight517.68 g/mol
Exact Mass517.33
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]azetidine-3-carbonitrile;molecular hydrogen
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CNC2)C[C@@H]1C.[H][H]
InChIInChI=1S/C28H37N9O.H2/c1-6-21(11-29)10-22(34(4)5)37-17-27(8-7-9-27)23-24(32-18-33-25(23)37)35-12-20(3)36(13-19(35)2)26(38)28(14-30)15-31-16-28;/h6,10,18-20,31H,7-9,12-13,15-17H2,1-5H3;1H/b21-6+,22-10+;/t19-,20+;/m0./s1
InChIKeyPLMILKVZBWCVMV-XXVPPANFSA-N
XLogP2.38
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]azetidine-3-carbonitrile;molecular hydrogen 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
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-(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
(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
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 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]azetidine-3-carbonitrile;molecular hydrogen?
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]azetidine-3-carbonitrile;molecular hydrogen (CID 178052821) 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]azetidine-3-carbonitrile;molecular hydrogen.
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]azetidine-3-carbonitrile;molecular hydrogen?
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]azetidine-3-carbonitrile;molecular hydrogen is C/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CNC2)C[C@@H]1C.[H][H].
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]azetidine-3-carbonitrile;molecular hydrogen?
The InChIKey is PLMILKVZBWCVMV-XXVPPANFSA-N. The full InChI is InChI=1S/C28H37N9O.H2/c1-6-21(11-29)10-22(34(4)5)37-17-27(8-7-9-27)23-24(32-18-33-25(23)37)35-12-20(3)36(13-19(35)2)26(38)28(14-30)15-31-16-28;/h6,10,18-20,31H,7-9,12-13,15-17H2,1-5H3;1H/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]azetidine-3-carbonitrile;molecular hydrogen?
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]azetidine-3-carbonitrile;molecular hydrogen has a molecular weight of 517.68 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 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]azetidine-3-carbonitrile;molecular hydrogen is sourced from PubChem (CID 178052821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).