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

C21H21N7O5 — CID 167721419

IUPAC4-[[[4-(azetidin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1nc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(C2CNC2)n1
InChIInChI=1S/C21H21N7O5/c1-33-21-26-16(11-7-22-8-11)25-20(27-21)23-9-10-3-2-4-12-15(10)19(32)28(18(12)31)13-5-6-14(29)24-17(13)30/h2-4,11,13,22H,5-9H2,1H3,(H,24,29,30)(H,23,25,26,27)
InChIKeyPJFDQYIUBQOYAK-UHFFFAOYSA-N
MW451.44 g/mol
LogP-0.42
Rot. Bonds6

About 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

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 (PubChem CID 167721419) has the molecular formula C21H21N7O5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[4-(azetidin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167721419
Molecular FormulaC21H21N7O5
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name4-[[[4-(azetidin-3-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1nc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(C2CNC2)n1
InChIInChI=1S/C21H21N7O5/c1-33-21-26-16(11-7-22-8-11)25-20(27-21)23-9-10-3-2-4-12-15(10)19(32)28(18(12)31)13-5-6-14(29)24-17(13)30/h2-4,11,13,22H,5-9H2,1H3,(H,24,29,30)(H,23,25,26,27)
InChIKeyPJFDQYIUBQOYAK-UHFFFAOYSA-N
XLogP-0.42
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[[(5-piperidin-4-yl-1H-pyrazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167730434
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione
CID 167737708
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
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(methylaminomethyl)-6-oxo-1H-pyrimidin-2-yl]amino]methyl]isoindole-1,3-dione
CID 167723637
4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
4-[[[1-(azetidin-3-yl)-2-oxopyrrolidin-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728596
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167741589
4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(C2CNC2)n1.
What is the InChIKey of 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?
The InChIKey is PJFDQYIUBQOYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O5/c1-33-21-26-16(11-7-22-8-11)25-20(27-21)23-9-10-3-2-4-12-15(10)19(32)28(18(12)31)13-5-6-14(29)24-17(13)30/h2-4,11,13,22H,5-9H2,1H3,(H,24,29,30)(H,23,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 451.44 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167721419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).