4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

C22H29N9 — CID 117094631

IUPAC4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCc2cccnc2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H29N9/c1-3-29(4-2)21-26-20(25-17-18-8-7-10-23-16-18)27-22(28-21)31-14-12-30(13-15-31)19-9-5-6-11-24-19/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,25,26,27,28)
InChIKeyIICKDAHCPUTKJB-UHFFFAOYSA-N
MW419.54 g/mol
LogP2.45
Rot. Bonds8

About 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 117094631) has the molecular formula C22H29N9 and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID117094631
Molecular FormulaC22H29N9
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCc2cccnc2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C22H29N9/c1-3-29(4-2)21-26-20(25-17-18-8-7-10-23-16-18)27-22(28-21)31-14-12-30(13-15-31)19-9-5-6-11-24-19/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,25,26,27,28)
InChIKeyIICKDAHCPUTKJB-UHFFFAOYSA-N
XLogP2.45
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 117094631) is 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NCc2cccnc2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IICKDAHCPUTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9/c1-3-29(4-2)21-26-20(25-17-18-8-7-10-23-16-18)27-22(28-21)31-14-12-30(13-15-31)19-9-5-6-11-24-19/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,25,26,27,28).
What are the key properties of 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 419.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-N-(pyridin-3-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117094631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).