2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

C26H46N10 — CID 118965850

IUPAC2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESc1cc(NCC2CCNCC2)nc(NCc2cn(CCCNCCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C26H46N10/c1-2-7-23(8-3-1)29-14-5-4-12-27-13-6-18-36-21-24(34-35-36)20-32-26-30-17-11-25(33-26)31-19-22-9-15-28-16-10-22/h11,17,21-23,27-29H,1-10,12-16,18-20H2,(H2,30,31,32,33)
InChIKeyZVLJFDSBASJFLJ-UHFFFAOYSA-N
MW498.72 g/mol
LogP2.77
Rot. Bonds16

About 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine

2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 118965850) has the molecular formula C26H46N10 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID118965850
Molecular FormulaC26H46N10
Molecular Weight498.72 g/mol
Exact Mass498.39
IUPAC Name2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESc1cc(NCC2CCNCC2)nc(NCc2cn(CCCNCCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C26H46N10/c1-2-7-23(8-3-1)29-14-5-4-12-27-13-6-18-36-21-24(34-35-36)20-32-26-30-17-11-25(33-26)31-19-22-9-15-28-16-10-22/h11,17,21-23,27-29H,1-10,12-16,18-20H2,(H2,30,31,32,33)
InChIKeyZVLJFDSBASJFLJ-UHFFFAOYSA-N
XLogP2.77
TPSA116.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 52.77
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 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine (CID 118965850) is 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is c1cc(NCC2CCNCC2)nc(NCc2cn(CCCNCCCCNC3CCCCC3)nn2)n1.
What is the InChIKey of 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is ZVLJFDSBASJFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N10/c1-2-7-23(8-3-1)29-14-5-4-12-27-13-6-18-36-21-24(34-35-36)20-32-26-30-17-11-25(33-26)31-19-22-9-15-28-16-10-22/h11,17,21-23,27-29H,1-10,12-16,18-20H2,(H2,30,31,32,33).
What are the key properties of 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine?
2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 498.72 g/mol, XLogP of 2.77, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-[4-(cyclohexylamino)butylamino]propyl]triazol-4-yl]methyl]-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118965850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).