(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

C29H42N8O — CID 178052480

IUPAC(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
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)[C@@]2(C)CCN2C)C[C@@H]1C
InChIInChI=1S/C29H42N8O/c1-8-22(15-30)14-23(33(5)6)37-18-29(10-9-11-29)24-25(31-19-32-26(24)37)35-16-21(3)36(17-20(35)2)27(38)28(4)12-13-34(28)7/h8,14,19-21H,9-13,16-18H2,1-7H3/b22-8+,23-14+/t20-,21+,28+/m0/s1
InChIKeyRIAMSQPFRAOIEU-PYHHENHOSA-N
MW518.71 g/mol
LogP3.11
Rot. Bonds5

About (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

(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 (PubChem CID 178052480) has the molecular formula C29H42N8O and a molecular weight of 518.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178052480
Molecular FormulaC29H42N8O
Molecular Weight518.71 g/mol
Exact Mass518.35
IUPAC Name(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
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)[C@@]2(C)CCN2C)C[C@@H]1C
InChIInChI=1S/C29H42N8O/c1-8-22(15-30)14-23(33(5)6)37-18-29(10-9-11-29)24-25(31-19-32-26(24)37)35-16-21(3)36(17-20(35)2)27(38)28(4)12-13-34(28)7/h8,14,19-21H,9-13,16-18H2,1-7H3/b22-8+,23-14+/t20-,21+,28+/m0/s1
InChIKeyRIAMSQPFRAOIEU-PYHHENHOSA-N
XLogP3.11
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)[C@@]2(C)CCN2C)C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is RIAMSQPFRAOIEU-PYHHENHOSA-N. The full InChI is InChI=1S/C29H42N8O/c1-8-22(15-30)14-23(33(5)6)37-18-29(10-9-11-29)24-25(31-19-32-26(24)37)35-16-21(3)36(17-20(35)2)27(38)28(4)12-13-34(28)7/h8,14,19-21H,9-13,16-18H2,1-7H3/b22-8+,23-14+/t20-,21+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.71 g/mol, XLogP of 3.11, 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-(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 is sourced from PubChem (CID 178052480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).