3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H22N6O3 — CID 150790700

IUPAC3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(c1ccccc1)c1nccc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C24H22N6O3/c1-29(15-6-3-2-4-7-15)24-25-13-12-20(27-24)26-18-9-5-8-16-17(18)14-30(23(16)33)19-10-11-21(31)28-22(19)32/h2-9,12-13,19H,10-11,14H2,1H3,(H,25,26,27)(H,28,31,32)
InChIKeyKDUFALWUDCKTIX-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.75
Rot. Bonds5

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

3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 150790700) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID150790700
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(c1ccccc1)c1nccc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C24H22N6O3/c1-29(15-6-3-2-4-7-15)24-25-13-12-20(27-24)26-18-9-5-8-16-17(18)14-30(23(16)33)19-10-11-21(31)28-22(19)32/h2-9,12-13,19H,10-11,14H2,1H3,(H,25,26,27)(H,28,31,32)
InChIKeyKDUFALWUDCKTIX-UHFFFAOYSA-N
XLogP2.75
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-7-(pyrimidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504336
3-[3-oxo-7-[[2-(4-phenylphenyl)-7H-purin-6-yl]amino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153385159
4-[[2-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161222931
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-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]acetamide
CID 153385156
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pyrimidin-4-yl]amino]-3H-isoindol-1-one
CID 167642770
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 150790700) is 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(c1ccccc1)c1nccc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KDUFALWUDCKTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-29(15-6-3-2-4-7-15)24-25-13-12-20(27-24)26-18-9-5-8-16-17(18)14-30(23(16)33)19-10-11-21(31)28-22(19)32/h2-9,12-13,19H,10-11,14H2,1H3,(H,25,26,27)(H,28,31,32).
What are the key properties of 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 442.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-(N-methylanilino)pyrimidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 150790700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).