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

C24H42N10 — CID 118965347

IUPAC4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESc1cc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc(NC2CCNCC2)n1
InChIInChI=1S/C24H42N10/c1-2-6-20(7-3-1)27-13-4-11-25-12-5-17-34-19-22(32-33-34)18-29-23-10-16-28-24(31-23)30-21-8-14-26-15-9-21/h10,16,19-21,25-27H,1-9,11-15,17-18H2,(H2,28,29,30,31)
InChIKeyRLVLQSJZLZJCCD-UHFFFAOYSA-N
MW470.67 g/mol
LogP2.14
Rot. Bonds14

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

4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 118965347) has the molecular formula C24H42N10 and a molecular weight of 470.67 g/mol. Its IUPAC name is 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine
PubChem CID118965347
Molecular FormulaC24H42N10
Molecular Weight470.67 g/mol
Exact Mass470.36
IUPAC Name4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESc1cc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc(NC2CCNCC2)n1
InChIInChI=1S/C24H42N10/c1-2-6-20(7-3-1)27-13-4-11-25-12-5-17-34-19-22(32-33-34)18-29-23-10-16-28-24(31-23)30-21-8-14-26-15-9-21/h10,16,19-21,25-27H,1-9,11-15,17-18H2,(H2,28,29,30,31)
InChIKeyRLVLQSJZLZJCCD-UHFFFAOYSA-N
XLogP2.14
TPSA116.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 52.14
H-Bond Donors ≤ 55
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 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 118965347) is 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine is c1cc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc(NC2CCNCC2)n1.
What is the InChIKey of 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is RLVLQSJZLZJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N10/c1-2-6-20(7-3-1)27-13-4-11-25-12-5-17-34-19-22(32-33-34)18-29-23-10-16-28-24(31-23)30-21-8-14-26-15-9-21/h10,16,19-21,25-27H,1-9,11-15,17-18H2,(H2,28,29,30,31).
What are the key properties of 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine?
4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 470.67 g/mol, XLogP of 2.14, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).