4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine

C21H26N6 — CID 20910306

IUPAC4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine
SMILESc1ccc(CN2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIInChI=1S/C21H26N6/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)20-19-21(23-16-22-20)27-10-6-2-5-9-18(27)24-19/h1,3-4,7-8,16H,2,5-6,9-15H2
InChIKeyXHCXJGOGYMVBQW-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.87
Rot. Bonds3

About 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine

4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine (PubChem CID 20910306) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine
PubChem CID20910306
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine
SMILESc1ccc(CN2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIInChI=1S/C21H26N6/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)20-19-21(23-16-22-20)27-10-6-2-5-9-18(27)24-19/h1,3-4,7-8,16H,2,5-6,9-15H2
InChIKeyXHCXJGOGYMVBQW-UHFFFAOYSA-N
XLogP2.87
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine with MolForge

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Related Compounds

4-pyrrolidin-1-yl-6,7,8,9-tetrahydropurino[9,8-a]pyridine
CID 20912658
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
(4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
CID 20912384
N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912362
N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912470
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
3,4-dihydro-2H-quinolin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912573
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912538
N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910304
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19139283
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
CID 26021234
morpholin-4-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912582

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine (CID 20910306) is 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine is c1ccc(CN2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine?
The InChIKey is XHCXJGOGYMVBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)20-19-21(23-16-22-20)27-10-6-2-5-9-18(27)24-19/h1,3-4,7-8,16H,2,5-6,9-15H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine?
4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine has a molecular weight of 362.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine is sourced from PubChem (CID 20910306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).