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

C20H24N6 — CID 178052484

IUPAC(E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-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)c2c1ncnc2N1CC[C@H]1C
InChIInChI=1S/C20H24N6/c1-4-15(11-21)10-16(22-3)26-12-20(7-5-8-20)17-18(23-13-24-19(17)26)25-9-6-14(25)2/h4,10,13-14H,1,5-9,12H2,2-3H3/b15-10+,22-16+/t14-/m1/s1
InChIKeyUKHNATWLLWCGPK-OZIPVGNZSA-N
MW348.45 g/mol
LogP2.98
Rot. Bonds3

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

(E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile (PubChem CID 178052484) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-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-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
PubChem CID178052484
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name(E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-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)c2c1ncnc2N1CC[C@H]1C
InChIInChI=1S/C20H24N6/c1-4-15(11-21)10-16(22-3)26-12-20(7-5-8-20)17-18(23-13-24-19(17)26)25-9-6-14(25)2/h4,10,13-14H,1,5-9,12H2,2-3H3/b15-10+,22-16+/t14-/m1/s1
InChIKeyUKHNATWLLWCGPK-OZIPVGNZSA-N
XLogP2.98
TPSA68.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-cyano-3-fluoro-N,2-dimethylpropanamide;(E)-2-ethenyl-4-[4-(2-methylazetidin-1-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 178052514
tert-butyl N-[1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-methylazetidin-3-yl]-N-methylcarbamate
CID 178052563
tert-butyl N-[1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]azetidin-3-yl]-N-methylcarbamate
CID 178052616
3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile
CID 178052734
tert-butyl N-methylcarbamate;(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 178052748
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
tert-butyl N-[1-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylazetidin-3-yl]-N-methylcarbamate
CID 178052878
(E)-2-ethenyl-4-[4-(2-methylazetidin-1-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 178052516
(E)-2-ethenyl-4-[4-[(2S)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 178052749

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-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-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile (CID 178052484) is (E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-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-[(2R)-2-methylazetidin-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-[(2R)-2-methylazetidin-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)c2c1ncnc2N1CC[C@H]1C.
What is the InChIKey of (E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile?
The InChIKey is UKHNATWLLWCGPK-OZIPVGNZSA-N. The full InChI is InChI=1S/C20H24N6/c1-4-15(11-21)10-16(22-3)26-12-20(7-5-8-20)17-18(23-13-24-19(17)26)25-9-6-14(25)2/h4,10,13-14H,1,5-9,12H2,2-3H3/b15-10+,22-16+/t14-/m1/s1.
What are the key properties of (E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile?
(E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile has a molecular weight of 348.45 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 178052484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).