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

C23H41N11 — CID 118965849

IUPAC2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C23H41N11/c24-21-16-22(33-14-11-26-12-15-33)30-23(29-21)28-17-20-18-34(32-31-20)13-5-9-25-8-4-10-27-19-6-2-1-3-7-19/h16,18-19,25-27H,1-15,17H2,(H3,24,28,29,30)
InChIKeySJZGHKCCCVBUDI-UHFFFAOYSA-N
MW471.66 g/mol
LogP0.96
Rot. Bonds13

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

2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (PubChem CID 118965849) has the molecular formula C23H41N11 and a molecular weight of 471.66 g/mol. Its IUPAC name is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
PubChem CID118965849
Molecular FormulaC23H41N11
Molecular Weight471.66 g/mol
Exact Mass471.35
IUPAC Name2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine
SMILESNc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C23H41N11/c24-21-16-22(33-14-11-26-12-15-33)30-23(29-21)28-17-20-18-34(32-31-20)13-5-9-25-8-4-10-27-19-6-2-1-3-7-19/h16,18-19,25-27H,1-15,17H2,(H3,24,28,29,30)
InChIKeySJZGHKCCCVBUDI-UHFFFAOYSA-N
XLogP0.96
TPSA133.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine (CID 118965849) is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is Nc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
The InChIKey is SJZGHKCCCVBUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N11/c24-21-16-22(33-14-11-26-12-15-33)30-23(29-21)28-17-20-18-34(32-31-20)13-5-9-25-8-4-10-27-19-6-2-1-3-7-19/h16,18-19,25-27H,1-15,17H2,(H3,24,28,29,30).
What are the key properties of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine has a molecular weight of 471.66 g/mol, XLogP of 0.96, 13 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-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).