(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

C26H32FN7O — CID 176685233

IUPAC(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
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4(CF)CC4)C(C)C3)ncnc21
InChIInChI=1S/C26H32FN7O/c1-4-19(13-28)12-20(29-3)34-16-26(6-5-7-26)21-22(30-17-31-23(21)34)32-10-11-33(18(2)14-32)24(35)25(15-27)8-9-25/h4,12,17-18H,1,5-11,14-16H2,2-3H3/b19-12+,29-20+
InChIKeyQFLPQWCVQHBBJH-INUUNXGRSA-N
MW477.59 g/mol
LogP3.17
Rot. Bonds5

About (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

(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 (PubChem CID 176685233) has the molecular formula C26H32FN7O and a molecular weight of 477.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176685233
Molecular FormulaC26H32FN7O
Molecular Weight477.59 g/mol
Exact Mass477.27
IUPAC Name(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
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4(CF)CC4)C(C)C3)ncnc21
InChIInChI=1S/C26H32FN7O/c1-4-19(13-28)12-20(29-3)34-16-26(6-5-7-26)21-22(30-17-31-23(21)34)32-10-11-33(18(2)14-32)24(35)25(15-27)8-9-25/h4,12,17-18H,1,5-11,14-16H2,2-3H3/b19-12+,29-20+
InChIKeyQFLPQWCVQHBBJH-INUUNXGRSA-N
XLogP3.17
TPSA88.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

tert-butyl (2R,5S)-4-[7-(2,2-difluorocyclopropanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685049
[(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
(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
(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
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)-4-[7-(2-cyanocyclopropanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685062
(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-[1-(cyanomethyl)cyclopropanecarbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4(CF)CC4)C(C)C3)ncnc21.
What is the InChIKey of (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?
The InChIKey is QFLPQWCVQHBBJH-INUUNXGRSA-N. The full InChI is InChI=1S/C26H32FN7O/c1-4-19(13-28)12-20(29-3)34-16-26(6-5-7-26)21-22(30-17-31-23(21)34)32-10-11-33(18(2)14-32)24(35)25(15-27)8-9-25/h4,12,17-18H,1,5-11,14-16H2,2-3H3/b19-12+,29-20+.
What are the key properties of (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?
(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 has a molecular weight of 477.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).