5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

C25H39N9O2 — CID 23541452

IUPAC5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C25H39N9O2/c1-5-33(6-2)15-9-13-26-23-30-24(27-14-10-16-34(7-3)8-4)32-25(31-23)28-18-11-12-19-20(17-18)22(36)29-21(19)35/h11-12,17H,5-10,13-16H2,1-4H3,(H,29,35,36)(H3,26,27,28,30,31,32)
InChIKeyPUJGKHZIENYEOE-UHFFFAOYSA-N
MW497.65 g/mol
LogP2.79
Rot. Bonds16

About 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione

5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (PubChem CID 23541452) has the molecular formula C25H39N9O2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
PubChem CID23541452
Molecular FormulaC25H39N9O2
Molecular Weight497.65 g/mol
Exact Mass497.32
IUPAC Name5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
SMILESCCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1
InChIInChI=1S/C25H39N9O2/c1-5-33(6-2)15-9-13-26-23-30-24(27-14-10-16-34(7-3)8-4)32-25(31-23)28-18-11-12-19-20(17-18)22(36)29-21(19)35/h11-12,17H,5-10,13-16H2,1-4H3,(H,29,35,36)(H3,26,27,28,30,31,32)
InChIKeyPUJGKHZIENYEOE-UHFFFAOYSA-N
XLogP2.79
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The IUPAC name of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione (CID 23541452) is 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc3c(c2)C(=O)NC3=O)n1.
What is the InChIKey of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
The InChIKey is PUJGKHZIENYEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O2/c1-5-33(6-2)15-9-13-26-23-30-24(27-14-10-16-34(7-3)8-4)32-25(31-23)28-18-11-12-19-20(17-18)22(36)29-21(19)35/h11-12,17H,5-10,13-16H2,1-4H3,(H,29,35,36)(H3,26,27,28,30,31,32).
What are the key properties of 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione?
5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione has a molecular weight of 497.65 g/mol, XLogP of 2.79, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione is sourced from PubChem (CID 23541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).