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

C26H46N10 — CID 118965419

IUPAC2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C26H46N10/c1-21-18-25(35(2)24-10-15-28-16-11-24)32-26(31-21)30-19-23-20-36(34-33-23)17-7-13-27-12-6-14-29-22-8-4-3-5-9-22/h18,20,22,24,27-29H,3-17,19H2,1-2H3,(H,30,31,32)
InChIKeyDQUMQJXVOITEPH-UHFFFAOYSA-N
MW498.72 g/mol
LogP2.47
Rot. Bonds14

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

2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (PubChem CID 118965419) has the molecular formula C26H46N10 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
PubChem CID118965419
Molecular FormulaC26H46N10
Molecular Weight498.72 g/mol
Exact Mass498.39
IUPAC Name2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C26H46N10/c1-21-18-25(35(2)24-10-15-28-16-11-24)32-26(31-21)30-19-23-20-36(34-33-23)17-7-13-27-12-6-14-29-22-8-4-3-5-9-22/h18,20,22,24,27-29H,3-17,19H2,1-2H3,(H,30,31,32)
InChIKeyDQUMQJXVOITEPH-UHFFFAOYSA-N
XLogP2.47
TPSA107.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-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-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine (CID 118965419) is 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is Cc1cc(N(C)C2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is DQUMQJXVOITEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N10/c1-21-18-25(35(2)24-10-15-28-16-11-24)32-26(31-21)30-19-23-20-36(34-33-23)17-7-13-27-12-6-14-29-22-8-4-3-5-9-22/h18,20,22,24,27-29H,3-17,19H2,1-2H3,(H,30,31,32).
What are the key properties of 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine?
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 498.72 g/mol, XLogP of 2.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N,6-dimethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 118965419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).