2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione

C22H22N6O5 — CID 167737708

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccnc(OC5CCNC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H22N6O5/c29-17-5-4-15(19(30)27-17)28-20(31)14-3-1-2-12(18(14)21(28)32)10-25-16-7-9-24-22(26-16)33-13-6-8-23-11-13/h1-3,7,9,13,15,23H,4-6,8,10-11H2,(H,24,25,26)(H,27,29,30)
InChIKeyVSIHPFSSZHUCON-UHFFFAOYSA-N
MW450.46 g/mol
LogP0.23
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione (PubChem CID 167737708) has the molecular formula C22H22N6O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione
PubChem CID167737708
Molecular FormulaC22H22N6O5
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccnc(OC5CCNC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H22N6O5/c29-17-5-4-15(19(30)27-17)28-20(31)14-3-1-2-12(18(14)21(28)32)10-25-16-7-9-24-22(26-16)33-13-6-8-23-11-13/h1-3,7,9,13,15,23H,4-6,8,10-11H2,(H,24,25,26)(H,27,29,30)
InChIKeyVSIHPFSSZHUCON-UHFFFAOYSA-N
XLogP0.23
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167722892
2-(2,6-dioxopiperidin-3-yl)-4-[(2-pyrrolidin-3-yloxyethylamino)methyl]isoindole-1,3-dione
CID 167723378
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1H-pyrazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167730434
4-[[[4-(azetidin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721419
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167741589
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
2-(2,6-dioxopiperidin-3-yl)-4-[[[(3S,4R)-4-phenylpiperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167739579
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728208
2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
CID 167716781
4-[[(5-amino-1-methylpyrazol-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739086
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]isoindole-1,3-dione
CID 167720947
4-[(2,3-dihydro-1H-indol-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725202

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione (CID 167737708) is 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNc4ccnc(OC5CCNC5)n4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione?
The InChIKey is VSIHPFSSZHUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5/c29-17-5-4-15(19(30)27-17)28-20(31)14-3-1-2-12(18(14)21(28)32)10-25-16-7-9-24-22(26-16)33-13-6-8-23-11-13/h1-3,7,9,13,15,23H,4-6,8,10-11H2,(H,24,25,26)(H,27,29,30).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione has a molecular weight of 450.46 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167737708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).