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

C20H34N10 — CID 118965865

IUPAC2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C20H34N10/c21-18-13-19(29-11-8-22-9-12-29)26-20(25-18)24-14-17-15-30(28-27-17)10-4-7-23-16-5-2-1-3-6-16/h13,15-16,22-23H,1-12,14H2,(H3,21,24,25,26)
InChIKeyCEUUVEAUUAAWCC-UHFFFAOYSA-N
MW414.56 g/mol
LogP0.98
Rot. Bonds9

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

2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (PubChem CID 118965865) has the molecular formula C20H34N10 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
PubChem CID118965865
Molecular FormulaC20H34N10
Molecular Weight414.56 g/mol
Exact Mass414.30
IUPAC Name2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C20H34N10/c21-18-13-19(29-11-8-22-9-12-29)26-20(25-18)24-14-17-15-30(28-27-17)10-4-7-23-16-5-2-1-3-6-16/h13,15-16,22-23H,1-12,14H2,(H3,21,24,25,26)
InChIKeyCEUUVEAUUAAWCC-UHFFFAOYSA-N
XLogP0.98
TPSA121.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (CID 118965865) is 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is Nc1cc(N2CCNCC2)nc(NCc2cn(CCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The InChIKey is CEUUVEAUUAAWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N10/c21-18-13-19(29-11-8-22-9-12-29)26-20(25-18)24-14-17-15-30(28-27-17)10-4-7-23-16-5-2-1-3-6-16/h13,15-16,22-23H,1-12,14H2,(H3,21,24,25,26).
What are the key properties of 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine has a molecular weight of 414.56 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-(cyclohexylamino)propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).