6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine

C44H78N14 — CID 54011673

IUPAC6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine
SMILESC1CCN(CCCNc2nc(NCCCN3CCCCC3)nc(C3CCC(c4nc(NCCCN5CCCCC5)nc(NCCCN5CCCCC5)n4)CC3)n2)CC1
InChIInChI=1S/C44H78N14/c1-5-25-55(26-6-1)33-13-21-45-41-49-39(50-42(53-41)46-22-14-34-56-27-7-2-8-28-56)37-17-19-38(20-18-37)40-51-43(47-23-15-35-57-29-9-3-10-30-57)54-44(52-40)48-24-16-36-58-31-11-4-12-32-58/h37-38H,1-36H2,(H2,45,46,49,50,53)(H2,47,48,51,52,54)
InChIKeyKSUKSNNCUUBCSC-UHFFFAOYSA-N
MW803.21 g/mol
LogP6.65
Rot. Bonds22

About 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine

6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 54011673) has the molecular formula C44H78N14 and a molecular weight of 803.21 g/mol. Its IUPAC name is 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID54011673
Molecular FormulaC44H78N14
Molecular Weight803.21 g/mol
Exact Mass802.65
IUPAC Name6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine
SMILESC1CCN(CCCNc2nc(NCCCN3CCCCC3)nc(C3CCC(c4nc(NCCCN5CCCCC5)nc(NCCCN5CCCCC5)n4)CC3)n2)CC1
InChIInChI=1S/C44H78N14/c1-5-25-55(26-6-1)33-13-21-45-41-49-39(50-42(53-41)46-22-14-34-56-27-7-2-8-28-56)37-17-19-38(20-18-37)40-51-43(47-23-15-35-57-29-9-3-10-30-57)54-44(52-40)48-24-16-36-58-31-11-4-12-32-58/h37-38H,1-36H2,(H2,45,46,49,50,53)(H2,47,48,51,52,54)
InChIKeyKSUKSNNCUUBCSC-UHFFFAOYSA-N
XLogP6.65
TPSA138.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.21
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine (CID 54011673) is 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine is C1CCN(CCCNc2nc(NCCCN3CCCCC3)nc(C3CCC(c4nc(NCCCN5CCCCC5)nc(NCCCN5CCCCC5)n4)CC3)n2)CC1.
What is the InChIKey of 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KSUKSNNCUUBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N14/c1-5-25-55(26-6-1)33-13-21-45-41-49-39(50-42(53-41)46-22-14-34-56-27-7-2-8-28-56)37-17-19-38(20-18-37)40-51-43(47-23-15-35-57-29-9-3-10-30-57)54-44(52-40)48-24-16-36-58-31-11-4-12-32-58/h37-38H,1-36H2,(H2,45,46,49,50,53)(H2,47,48,51,52,54).
What are the key properties of 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine?
6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 803.21 g/mol, XLogP of 6.65, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4,6-bis(3-piperidin-1-ylpropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-2-N,4-N-bis(3-piperidin-1-ylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 54011673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).