2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione

C17H14N6O2 — CID 19966403

IUPAC2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione
SMILESNc1ncnc2c1ncn2/C=C/CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N6O2/c18-14-13-15(20-9-19-14)22(10-21-13)7-3-4-8-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-3,5-7,9-10H,4,8H2,(H2,18,19,20)/b7-3+
InChIKeyNFNBPCGRNXYGDI-XVNBXDOJSA-N
MW334.34 g/mol
LogP1.57
Rot. Bonds4

About 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione

2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione (PubChem CID 19966403) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione
PubChem CID19966403
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione
SMILESNc1ncnc2c1ncn2/C=C/CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N6O2/c18-14-13-15(20-9-19-14)22(10-21-13)7-3-4-8-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-3,5-7,9-10H,4,8H2,(H2,18,19,20)/b7-3+
InChIKeyNFNBPCGRNXYGDI-XVNBXDOJSA-N
XLogP1.57
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]isoindole-1,3-dione
CID 91266550
2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione
CID 11530108
2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione
CID 167704307
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
2-[2-(6-aminopurin-9-yl)ethyl]-3-phenylchromen-4-one
CID 90134384
2-[2-(2-amino-3-pyridinyl)ethyl]isoindole-1,3-dione;hydrochloride
CID 19079193
2-[3-[[(3aS,6R,6aR)-3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methylamino]propyl]isoindole-1,3-dione
CID 163740029
9-(cyclobutylidenemethyl)purin-6-amine
CID 91149333
(3aR,4S,7R,7aS)-2-[3-(6-aminopurin-9-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101208829
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(3-iminopropyl)isoindole-1,3-dione
CID 90696348
2-(2-aminoethyl)isoindole-1,3-dione;hydrochloride
CID 22063849

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione (CID 19966403) is 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione is Nc1ncnc2c1ncn2/C=C/CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is NFNBPCGRNXYGDI-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H14N6O2/c18-14-13-15(20-9-19-14)22(10-21-13)7-3-4-8-23-16(24)11-5-1-2-6-12(11)17(23)25/h1-3,5-7,9-10H,4,8H2,(H2,18,19,20)/b7-3+.
What are the key properties of 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione?
2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 334.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(6-aminopurin-9-yl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 19966403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).