2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

C23H43N11 — CID 145051811

IUPAC2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESCCCC(CC)NCCCNCCCn1cc(CNc2nc(N)cc(N3CCNCC3)n2)nn1
InChIInChI=1S/C23H43N11/c1-3-7-19(4-2)27-10-5-8-25-9-6-13-34-18-20(31-32-34)17-28-23-29-21(24)16-22(30-23)33-14-11-26-12-15-33/h16,18-19,25-27H,3-15,17H2,1-2H3,(H3,24,28,29,30)
InChIKeyYNTQBNAKXLNBHD-UHFFFAOYSA-N
MW473.67 g/mol
LogP1.21
Rot. Bonds16

About 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (PubChem CID 145051811) has the molecular formula C23H43N11 and a molecular weight of 473.67 g/mol. Its IUPAC name is 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
PubChem CID145051811
Molecular FormulaC23H43N11
Molecular Weight473.67 g/mol
Exact Mass473.37
IUPAC Name2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESCCCC(CC)NCCCNCCCn1cc(CNc2nc(N)cc(N3CCNCC3)n2)nn1
InChIInChI=1S/C23H43N11/c1-3-7-19(4-2)27-10-5-8-25-9-6-13-34-18-20(31-32-34)17-28-23-29-21(24)16-22(30-23)33-14-11-26-12-15-33/h16,18-19,25-27H,3-15,17H2,1-2H3,(H3,24,28,29,30)
InChIKeyYNTQBNAKXLNBHD-UHFFFAOYSA-N
XLogP1.21
TPSA133.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-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 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (CID 145051811) is 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is CCCC(CC)NCCCNCCCn1cc(CNc2nc(N)cc(N3CCNCC3)n2)nn1.
What is the InChIKey of 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The InChIKey is YNTQBNAKXLNBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N11/c1-3-7-19(4-2)27-10-5-8-25-9-6-13-34-18-20(31-32-34)17-28-23-29-21(24)16-22(30-23)33-14-11-26-12-15-33/h16,18-19,25-27H,3-15,17H2,1-2H3,(H3,24,28,29,30).
What are the key properties of 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine has a molecular weight of 473.67 g/mol, XLogP of 1.21, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 145051811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).