1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

C23H40N8O2 — CID 117087144

IUPAC1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCN(CC)c1nc(NCCCN2CCCC2=O)nc(N2CCC(N3CCOCC3)CC2)n1
InChIInChI=1S/C23H40N8O2/c1-3-28(4-2)22-25-21(24-10-6-12-30-11-5-7-20(30)32)26-23(27-22)31-13-8-19(9-14-31)29-15-17-33-18-16-29/h19H,3-18H2,1-2H3,(H,24,25,26,27)
InChIKeyLSHPEKOLGRFNDR-UHFFFAOYSA-N
MW460.63 g/mol
LogP1.44
Rot. Bonds10

About 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117087144) has the molecular formula C23H40N8O2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117087144
Molecular FormulaC23H40N8O2
Molecular Weight460.63 g/mol
Exact Mass460.33
IUPAC Name1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESCCN(CC)c1nc(NCCCN2CCCC2=O)nc(N2CCC(N3CCOCC3)CC2)n1
InChIInChI=1S/C23H40N8O2/c1-3-28(4-2)22-25-21(24-10-6-12-30-11-5-7-20(30)32)26-23(27-22)31-13-8-19(9-14-31)29-15-17-33-18-16-29/h19H,3-18H2,1-2H3,(H,24,25,26,27)
InChIKeyLSHPEKOLGRFNDR-UHFFFAOYSA-N
XLogP1.44
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117087144) is 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is CCN(CC)c1nc(NCCCN2CCCC2=O)nc(N2CCC(N3CCOCC3)CC2)n1.
What is the InChIKey of 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is LSHPEKOLGRFNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8O2/c1-3-28(4-2)22-25-21(24-10-6-12-30-11-5-7-20(30)32)26-23(27-22)31-13-8-19(9-14-31)29-15-17-33-18-16-29/h19H,3-18H2,1-2H3,(H,24,25,26,27).
What are the key properties of 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 460.63 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(diethylamino)-6-(4-morpholin-4-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117087144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).