3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C17H26N8 — CID 91780106

IUPAC3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCN(c3ncccn3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H26N8/c1-2-25-15(21-22-16(25)13-10-14(18)11-13)12-23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,13-14H,2,6-12,18H2,1H3
InChIKeyOJNWEWJXTXICLL-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.61
Rot. Bonds5

About 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91780106) has the molecular formula C17H26N8 and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91780106
Molecular FormulaC17H26N8
Molecular Weight342.45 g/mol
Exact Mass342.23
IUPAC Name3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCN(c3ncccn3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H26N8/c1-2-25-15(21-22-16(25)13-10-14(18)11-13)12-23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,13-14H,2,6-12,18H2,1H3
InChIKeyOJNWEWJXTXICLL-UHFFFAOYSA-N
XLogP0.61
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91780106) is 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCN(c3ncccn3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is OJNWEWJXTXICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8/c1-2-25-15(21-22-16(25)13-10-14(18)11-13)12-23-6-8-24(9-7-23)17-19-4-3-5-20-17/h3-5,13-14H,2,6-12,18H2,1H3.
What are the key properties of 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 342.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91780106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).