(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile

C25H33N7O — CID 176685312

IUPAC(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c(N3CCN(C(=O)C(C)(C)C)C(C)C3)ncnc21
InChIInChI=1S/C25H33N7O/c1-7-18(13-26)12-19(27-6)32-15-25(8-9-25)20-21(28-16-29-22(20)32)30-10-11-31(17(2)14-30)23(33)24(3,4)5/h7,12,16-17H,1,8-11,14-15H2,2-6H3/b18-12+,27-19+
InChIKeyKVPDXZBHSRCFNP-MSAIBCSISA-N
MW447.59 g/mol
LogP3.08
Rot. Bonds3

About (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile

(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile (PubChem CID 176685312) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
PubChem CID176685312
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c(N3CCN(C(=O)C(C)(C)C)C(C)C3)ncnc21
InChIInChI=1S/C25H33N7O/c1-7-18(13-26)12-19(27-6)32-15-25(8-9-25)20-21(28-16-29-22(20)32)30-10-11-31(17(2)14-30)23(33)24(3,4)5/h7,12,16-17H,1,8-11,14-15H2,2-6H3/b18-12+,27-19+
InChIKeyKVPDXZBHSRCFNP-MSAIBCSISA-N
XLogP3.08
TPSA88.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.08
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

[(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
(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
3-[(3R,4R)-3-[[(E)-but-2-enyl]-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 68342571
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 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-[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)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
The IUPAC name of (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile (CID 176685312) is (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile.
What is the SMILES notation for (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
The canonical SMILES for (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile is C=C/C(C#N)=C\C(=N/C)N1CC2(CC2)c2c(N3CCN(C(=O)C(C)(C)C)C(C)C3)ncnc21.
What is the InChIKey of (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
The InChIKey is KVPDXZBHSRCFNP-MSAIBCSISA-N. The full InChI is InChI=1S/C25H33N7O/c1-7-18(13-26)12-19(27-6)32-15-25(8-9-25)20-21(28-16-29-22(20)32)30-10-11-31(17(2)14-30)23(33)24(3,4)5/h7,12,16-17H,1,8-11,14-15H2,2-6H3/b18-12+,27-19+.
What are the key properties of (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile?
(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile has a molecular weight of 447.59 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 176685312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).