1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide

C28H34N8O — CID 178052782

IUPAC1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](N(C)C(=O)C2(C#N)CCC2)[C@H]1CC
InChIInChI=1S/C28H34N8O/c1-5-19(14-29)13-22(31-3)36-17-28(11-8-12-28)23-24(32-18-33-25(23)36)35-15-21(20(35)6-2)34(4)26(37)27(16-30)9-7-10-27/h5,13,18,20-21H,1,6-12,15,17H2,2-4H3/b19-13+,31-22+/t20-,21-/m1/s1
InChIKeyFUHBPNRJUXYKKZ-RGNIOCHYSA-N
MW498.64 g/mol
LogP3.50
Rot. Bonds6

About 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide

1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide (PubChem CID 178052782) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide
PubChem CID178052782
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide
SMILESC=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](N(C)C(=O)C2(C#N)CCC2)[C@H]1CC
InChIInChI=1S/C28H34N8O/c1-5-19(14-29)13-22(31-3)36-17-28(11-8-12-28)23-24(32-18-33-25(23)36)35-15-21(20(35)6-2)34(4)26(37)27(16-30)9-7-10-27/h5,13,18,20-21H,1,6-12,15,17H2,2-4H3/b19-13+,31-22+/t20-,21-/m1/s1
InChIKeyFUHBPNRJUXYKKZ-RGNIOCHYSA-N
XLogP3.50
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
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
tert-butyl (2R,5S)-4-[7-(1-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685252
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
1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 176685264
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide (CID 178052782) is 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide is C=C/C(C#N)=C\C(=N/C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](N(C)C(=O)C2(C#N)CCC2)[C@H]1CC.
What is the InChIKey of 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide?
The InChIKey is FUHBPNRJUXYKKZ-RGNIOCHYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-5-19(14-29)13-22(31-3)36-17-28(11-8-12-28)23-24(32-18-33-25(23)36)35-15-21(20(35)6-2)34(4)26(37)27(16-30)9-7-10-27/h5,13,18,20-21H,1,6-12,15,17H2,2-4H3/b19-13+,31-22+/t20-,21-/m1/s1.
What are the key properties of 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide?
1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide has a molecular weight of 498.64 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(2R,3R)-1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-ethylazetidin-3-yl]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 178052782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).