3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione

C30H23N7O3 — CID 153385159

IUPAC3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(Nc4nc(-c5ccc(-c6ccccc6)cc5)nc5nc[nH]c45)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H23N7O3/c38-24-14-13-23(29(39)34-24)37-15-21-20(30(37)40)7-4-8-22(21)33-28-25-27(32-16-31-25)35-26(36-28)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,16,23H,13-15H2,(H,34,38,39)(H2,31,32,33,35,36)
InChIKeyIUNDFRNHHMJPTO-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.19
Rot. Bonds5

About 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153385159) has the molecular formula C30H23N7O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153385159
Molecular FormulaC30H23N7O3
Molecular Weight529.56 g/mol
Exact Mass529.19
IUPAC Name3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(Nc4nc(-c5ccc(-c6ccccc6)cc5)nc5nc[nH]c45)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H23N7O3/c38-24-14-13-23(29(39)34-24)37-15-21-20(30(37)40)7-4-8-22(21)33-28-25-27(32-16-31-25)35-26(36-28)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,16,23H,13-15H2,(H,34,38,39)(H2,31,32,33,35,36)
InChIKeyIUNDFRNHHMJPTO-UHFFFAOYSA-N
XLogP4.19
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150790700
3-[6-(6-amino-7H-purin-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166173886
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 146485144
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
3-[7-(1H-indol-7-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423087
[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]carbamic acid
CID 174190318
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide
CID 153385156
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153385159) is 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(Nc4nc(-c5ccc(-c6ccccc6)cc5)nc5nc[nH]c45)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IUNDFRNHHMJPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N7O3/c38-24-14-13-23(29(39)34-24)37-15-21-20(30(37)40)7-4-8-22(21)33-28-25-27(32-16-31-25)35-26(36-28)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h1-12,16,23H,13-15H2,(H,34,38,39)(H2,31,32,33,35,36).
What are the key properties of 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153385159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).