N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

C23H40N10 — CID 118965856

IUPACN'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
SMILESc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C23H40N10/c1-2-6-20(7-3-1)26-11-4-9-24-10-5-15-33-19-21(30-31-33)18-28-23-27-12-8-22(29-23)32-16-13-25-14-17-32/h8,12,19-20,24-26H,1-7,9-11,13-18H2,(H,27,28,29)
InChIKeyFYHOZBUDPYTTLP-UHFFFAOYSA-N
MW456.64 g/mol
LogP1.38
Rot. Bonds13

About N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine

N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (PubChem CID 118965856) has the molecular formula C23H40N10 and a molecular weight of 456.64 g/mol. Its IUPAC name is N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
PubChem CID118965856
Molecular FormulaC23H40N10
Molecular Weight456.64 g/mol
Exact Mass456.34
IUPAC NameN'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine
SMILESc1cc(N2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C23H40N10/c1-2-6-20(7-3-1)26-11-4-9-24-10-5-15-33-19-21(30-31-33)18-28-23-27-12-8-22(29-23)32-16-13-25-14-17-32/h8,12,19-20,24-26H,1-7,9-11,13-18H2,(H,27,28,29)
InChIKeyFYHOZBUDPYTTLP-UHFFFAOYSA-N
XLogP1.38
TPSA107.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 51.38
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 N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine (CID 118965856) is N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is c1cc(N2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
The InChIKey is FYHOZBUDPYTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N10/c1-2-6-20(7-3-1)26-11-4-9-24-10-5-15-33-19-21(30-31-33)18-28-23-27-12-8-22(29-23)32-16-13-25-14-17-32/h8,12,19-20,24-26H,1-7,9-11,13-18H2,(H,27,28,29).
What are the key properties of N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine?
N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine has a molecular weight of 456.64 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[3-[4-[[(4-piperazin-1-ylpyrimidin-2-yl)amino]methyl]triazol-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 118965856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).