6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine

C25H28N10 — CID 161318890

IUPAC6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nc(-c2nc3cnc(N4CCN(C)CC4)nc3n2Cc2ccccc2)cn2c(C)nnc12
InChIInChI=1S/C25H28N10/c1-4-19-24-31-30-17(2)34(24)16-21(27-19)23-28-20-14-26-25(33-12-10-32(3)11-13-33)29-22(20)35(23)15-18-8-6-5-7-9-18/h5-9,14,16H,4,10-13,15H2,1-3H3
InChIKeyVEHJNMRQTYBXPS-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.60
Rot. Bonds5

About 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine

6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 161318890) has the molecular formula C25H28N10 and a molecular weight of 468.57 g/mol. Its IUPAC name is 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID161318890
Molecular FormulaC25H28N10
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nc(-c2nc3cnc(N4CCN(C)CC4)nc3n2Cc2ccccc2)cn2c(C)nnc12
InChIInChI=1S/C25H28N10/c1-4-19-24-31-30-17(2)34(24)16-21(27-19)23-28-20-14-26-25(33-12-10-32(3)11-13-33)29-22(20)35(23)15-18-8-6-5-7-9-18/h5-9,14,16H,4,10-13,15H2,1-3H3
InChIKeyVEHJNMRQTYBXPS-UHFFFAOYSA-N
XLogP2.60
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine (CID 161318890) is 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine is CCc1nc(-c2nc3cnc(N4CCN(C)CC4)nc3n2Cc2ccccc2)cn2c(C)nnc12.
What is the InChIKey of 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is VEHJNMRQTYBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10/c1-4-19-24-31-30-17(2)34(24)16-21(27-19)23-28-20-14-26-25(33-12-10-32(3)11-13-33)29-22(20)35(23)15-18-8-6-5-7-9-18/h5-9,14,16H,4,10-13,15H2,1-3H3.
What are the key properties of 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 468.57 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-benzyl-2-(4-methylpiperazin-1-yl)purin-8-yl]-8-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 161318890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).