[1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol

C19H36N10O — CID 21103621

IUPAC[1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol
SMILESNC1CC(N)CN(c2nc(N3CC(N)CC(N)C3)nc(N3CCCC(CO)C3)n2)C1
InChIInChI=1S/C19H36N10O/c20-13-4-14(21)8-28(7-13)18-24-17(27-3-1-2-12(6-27)11-30)25-19(26-18)29-9-15(22)5-16(23)10-29/h12-16,30H,1-11,20-23H2
InChIKeyJLQFHKKHEYHHCV-UHFFFAOYSA-N
MW420.57 g/mol
LogP-2.19
Rot. Bonds4

About [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol

[1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol (PubChem CID 21103621) has the molecular formula C19H36N10O and a molecular weight of 420.57 g/mol. Its IUPAC name is [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol
PubChem CID21103621
Molecular FormulaC19H36N10O
Molecular Weight420.57 g/mol
Exact Mass420.31
IUPAC Name[1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol
SMILESNC1CC(N)CN(c2nc(N3CC(N)CC(N)C3)nc(N3CCCC(CO)C3)n2)C1
InChIInChI=1S/C19H36N10O/c20-13-4-14(21)8-28(7-13)18-24-17(27-3-1-2-12(6-27)11-30)25-19(26-18)29-9-15(22)5-16(23)10-29/h12-16,30H,1-11,20-23H2
InChIKeyJLQFHKKHEYHHCV-UHFFFAOYSA-N
XLogP-2.19
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol (CID 21103621) is [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol is NC1CC(N)CN(c2nc(N3CC(N)CC(N)C3)nc(N3CCCC(CO)C3)n2)C1.
What is the InChIKey of [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol?
The InChIKey is JLQFHKKHEYHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N10O/c20-13-4-14(21)8-28(7-13)18-24-17(27-3-1-2-12(6-27)11-30)25-19(26-18)29-9-15(22)5-16(23)10-29/h12-16,30H,1-11,20-23H2.
What are the key properties of [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol?
[1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol has a molecular weight of 420.57 g/mol, XLogP of -2.19, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 21103621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).