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

C28H49N11 — CID 118965845

IUPAC2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESc1c(NC2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCCCC1
InChIInChI=1S/C28H49N11/c1-3-8-23(9-4-1)31-16-15-29-12-7-19-39-22-25(36-37-39)21-32-28-34-26(33-24-10-13-30-14-11-24)20-27(35-28)38-17-5-2-6-18-38/h20,22-24,29-31H,1-19,21H2,(H2,32,33,34,35)
InChIKeyGVGQFRUHWFLGJV-UHFFFAOYSA-N
MW539.78 g/mol
LogP2.74
Rot. Bonds14

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

2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 118965845) has the molecular formula C28H49N11 and a molecular weight of 539.78 g/mol. Its IUPAC name is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
PubChem CID118965845
Molecular FormulaC28H49N11
Molecular Weight539.78 g/mol
Exact Mass539.42
IUPAC Name2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESc1c(NC2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCCCC1
InChIInChI=1S/C28H49N11/c1-3-8-23(9-4-1)31-16-15-29-12-7-19-39-22-25(36-37-39)21-32-28-34-26(33-24-10-13-30-14-11-24)20-27(35-28)38-17-5-2-6-18-38/h20,22-24,29-31H,1-19,21H2,(H2,32,33,34,35)
InChIKeyGVGQFRUHWFLGJV-UHFFFAOYSA-N
XLogP2.74
TPSA119.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 52.74
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-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 118965845) is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is c1c(NC2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCCCC1.
What is the InChIKey of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is GVGQFRUHWFLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N11/c1-3-8-23(9-4-1)31-16-15-29-12-7-19-39-22-25(36-37-39)21-32-28-34-26(33-24-10-13-30-14-11-24)20-27(35-28)38-17-5-2-6-18-38/h20,22-24,29-31H,1-19,21H2,(H2,32,33,34,35).
What are the key properties of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 539.78 g/mol, XLogP of 2.74, 14 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-piperidin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).