6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine

C17H20N6 — CID 44776748

IUPAC6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
SMILESc1ccc(CN2CCCN(c3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C17H20N6/c1-2-5-14(6-3-1)11-22-7-4-8-23(10-9-22)17-15-16(19-12-18-15)20-13-21-17/h1-3,5-6,12-13H,4,7-11H2,(H,18,19,20,21)
InChIKeyUNBPADMMMVOXOA-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.07
Rot. Bonds3

About 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine

6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine (PubChem CID 44776748) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine.

Molecular Properties

Compound Name6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
PubChem CID44776748
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
SMILESc1ccc(CN2CCCN(c3ncnc4nc[nH]c34)CC2)cc1
InChIInChI=1S/C17H20N6/c1-2-5-14(6-3-1)11-22-7-4-8-23(10-9-22)17-15-16(19-12-18-15)20-13-21-17/h1-3,5-6,12-13H,4,7-11H2,(H,18,19,20,21)
InChIKeyUNBPADMMMVOXOA-UHFFFAOYSA-N
XLogP2.07
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56709371
2-benzyl-8-(7H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 70730559
6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
CID 23605644
6-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-7H-purine
CID 50982944
[(3R)-3-(3-phenylpropyl)-1-(7H-purin-6-yl)piperidin-3-yl]methanol
CID 95222493
6-[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-7H-purine
CID 77087305
4-tert-butyl-2-[[4-(7H-purin-6-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 171334636
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
6-(1,4-diazepan-1-yl)-7H-purine
CID 3702788
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
CID 26021234
5-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-amine
CID 43252544

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine?
The IUPAC name of 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine (CID 44776748) is 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine.
What is the SMILES notation for 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine?
The canonical SMILES for 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine is c1ccc(CN2CCCN(c3ncnc4nc[nH]c34)CC2)cc1.
What is the InChIKey of 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine?
The InChIKey is UNBPADMMMVOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-2-5-14(6-3-1)11-22-7-4-8-23(10-9-22)17-15-16(19-12-18-15)20-13-21-17/h1-3,5-6,12-13H,4,7-11H2,(H,18,19,20,21).
What are the key properties of 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine?
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine has a molecular weight of 308.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine is sourced from PubChem (CID 44776748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).