1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one

C21H36N8O — CID 159622008

IUPAC1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(c2nc(N3CCC(N)CC3)nc(N3CCC(N)CC3)n2)CC1
InChIInChI=1S/C21H36N8O/c1-2-18(30)15-3-9-27(10-4-15)19-24-20(28-11-5-16(22)6-12-28)26-21(25-19)29-13-7-17(23)8-14-29/h15-17H,2-14,22-23H2,1H3
InChIKeyWWTRECBAQWSZQJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP0.92
Rot. Bonds5

About 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one

1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one (PubChem CID 159622008) has the molecular formula C21H36N8O and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one
PubChem CID159622008
Molecular FormulaC21H36N8O
Molecular Weight416.57 g/mol
Exact Mass416.30
IUPAC Name1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(c2nc(N3CCC(N)CC3)nc(N3CCC(N)CC3)n2)CC1
InChIInChI=1S/C21H36N8O/c1-2-18(30)15-3-9-27(10-4-15)19-24-20(28-11-5-16(22)6-12-28)26-21(25-19)29-13-7-17(23)8-14-29/h15-17H,2-14,22-23H2,1H3
InChIKeyWWTRECBAQWSZQJ-UHFFFAOYSA-N
XLogP0.92
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one (CID 159622008) is 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one is CCC(=O)C1CCN(c2nc(N3CCC(N)CC3)nc(N3CCC(N)CC3)n2)CC1.
What is the InChIKey of 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one?
The InChIKey is WWTRECBAQWSZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O/c1-2-18(30)15-3-9-27(10-4-15)19-24-20(28-11-5-16(22)6-12-28)26-21(25-19)29-13-7-17(23)8-14-29/h15-17H,2-14,22-23H2,1H3.
What are the key properties of 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one?
1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one has a molecular weight of 416.57 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 159622008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).