6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine

C14H19N9 — CID 77087305

IUPAC6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine
SMILESCCn1ncnc1CN1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C14H19N9/c1-2-23-11(15-10-20-23)7-21-3-5-22(6-4-21)14-12-13(17-8-16-12)18-9-19-14/h8-10H,2-7H2,1H3,(H,16,17,18,19)
InChIKeyBPSYIQBLWPFFNM-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.29
Rot. Bonds4

About 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine

6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine (PubChem CID 77087305) has the molecular formula C14H19N9 and a molecular weight of 313.37 g/mol. Its IUPAC name is 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine
PubChem CID77087305
Molecular FormulaC14H19N9
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine
SMILESCCn1ncnc1CN1CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C14H19N9/c1-2-23-11(15-10-20-23)7-21-3-5-22(6-4-21)14-12-13(17-8-16-12)18-9-19-14/h8-10H,2-7H2,1H3,(H,16,17,18,19)
InChIKeyBPSYIQBLWPFFNM-UHFFFAOYSA-N
XLogP0.29
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl]-7H-purine
CID 77092371
6-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-7H-purine
CID 50982944
6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
CID 23605644
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
4-tert-butyl-2-[[4-(7H-purin-6-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 171334636
5-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-amine
CID 43252544
methyl 3-[4-(7H-purin-6-yl)piperazin-1-yl]propanoate
CID 78982809
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
2-[4-(7H-purin-6-yl)piperazin-1-yl]butanethioamide
CID 63342163
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
1-[1-(7H-purin-6-yl)piperidin-4-yl]ethane-1,2-diol
CID 138385634
2-methyl-2-[4-(7H-purin-6-yl)piperazin-1-yl]propanenitrile
CID 63343521

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine?
The IUPAC name of 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine (CID 77087305) is 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine is CCn1ncnc1CN1CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine?
The InChIKey is BPSYIQBLWPFFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N9/c1-2-23-11(15-10-20-23)7-21-3-5-22(6-4-21)14-12-13(17-8-16-12)18-9-19-14/h8-10H,2-7H2,1H3,(H,16,17,18,19).
What are the key properties of 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine?
6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine has a molecular weight of 313.37 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine is sourced from PubChem (CID 77087305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).