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

C27H48N12 — CID 118965848

IUPAC2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESc1c(NC2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCNCC1
InChIInChI=1S/C27H48N12/c1-2-5-22(6-3-1)31-13-12-28-9-4-16-39-21-24(36-37-39)20-32-27-34-25(33-23-7-10-29-11-8-23)19-26(35-27)38-17-14-30-15-18-38/h19,21-23,28-31H,1-18,20H2,(H2,32,33,34,35)
InChIKeyOZICJOBHOAUPTB-UHFFFAOYSA-N
MW540.77 g/mol
LogP1.16
Rot. Bonds14

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

2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 118965848) has the molecular formula C27H48N12 and a molecular weight of 540.77 g/mol. Its IUPAC name is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-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-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
PubChem CID118965848
Molecular FormulaC27H48N12
Molecular Weight540.77 g/mol
Exact Mass540.41
IUPAC Name2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESc1c(NC2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCNCC1
InChIInChI=1S/C27H48N12/c1-2-5-22(6-3-1)31-13-12-28-9-4-16-39-21-24(36-37-39)20-32-27-34-25(33-23-7-10-29-11-8-23)19-26(35-27)38-17-14-30-15-18-38/h19,21-23,28-31H,1-18,20H2,(H2,32,33,34,35)
InChIKeyOZICJOBHOAUPTB-UHFFFAOYSA-N
XLogP1.16
TPSA131.91 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-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-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 118965848) is 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-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-piperazin-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-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is c1c(NC2CCNCC2)nc(NCc2cn(CCCNCCNC3CCCCC3)nn2)nc1N1CCNCC1.
What is the InChIKey of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is OZICJOBHOAUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N12/c1-2-5-22(6-3-1)31-13-12-28-9-4-16-39-21-24(36-37-39)20-32-27-34-25(33-23-7-10-29-11-8-23)19-26(35-27)38-17-14-30-15-18-38/h19,21-23,28-31H,1-18,20H2,(H2,32,33,34,35).
What are the key properties of 2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-[2-(cyclohexylamino)ethylamino]propyl]triazol-4-yl]methyl]-6-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 540.77 g/mol, XLogP of 1.16, 14 rotatable bonds, 6 hydrogen bond donors, and 12 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-piperazin-1-yl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).