2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine

C22H39N11 — CID 118965854

IUPAC2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C22H39N11/c23-20-15-21(32-13-10-25-11-14-32)29-22(28-20)27-16-19-17-33(31-30-19)12-4-7-24-8-9-26-18-5-2-1-3-6-18/h15,17-18,24-26H,1-14,16H2,(H3,23,27,28,29)
InChIKeyMUSZHEUJNIZTCG-UHFFFAOYSA-N
MW457.63 g/mol
LogP0.57
Rot. Bonds12

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

2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (PubChem CID 118965854) has the molecular formula C22H39N11 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
PubChem CID118965854
Molecular FormulaC22H39N11
Molecular Weight457.63 g/mol
Exact Mass457.34
IUPAC Name2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C22H39N11/c23-20-15-21(32-13-10-25-11-14-32)29-22(28-20)27-16-19-17-33(31-30-19)12-4-7-24-8-9-26-18-5-2-1-3-6-18/h15,17-18,24-26H,1-14,16H2,(H3,23,27,28,29)
InChIKeyMUSZHEUJNIZTCG-UHFFFAOYSA-N
XLogP0.57
TPSA133.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.63
LogP ≤ 50.57
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-[2-(cyclohexylamino)ethylamino]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-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (CID 118965854) is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is Nc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The InChIKey is MUSZHEUJNIZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N11/c23-20-15-21(32-13-10-25-11-14-32)29-22(28-20)27-16-19-17-33(31-30-19)12-4-7-24-8-9-26-18-5-2-1-3-6-18/h15,17-18,24-26H,1-14,16H2,(H3,23,27,28,29).
What are the key properties of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine has a molecular weight of 457.63 g/mol, XLogP of 0.57, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).