8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine

C18H21ClN6 — CID 58459099

IUPAC8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine
SMILESCCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c23)CC1
InChIInChI=1S/C18H21ClN6/c1-3-24-8-10-25(11-9-24)18-15-17(20-12(2)21-18)23-16(22-15)13-6-4-5-7-14(13)19/h4-7H,3,8-11H2,1-2H3,(H,20,21,22,23)
InChIKeyBWTWHSMZCKTAOD-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.12
Rot. Bonds3

About 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine

8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine (PubChem CID 58459099) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine
PubChem CID58459099
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine
SMILESCCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c23)CC1
InChIInChI=1S/C18H21ClN6/c1-3-24-8-10-25(11-9-24)18-15-17(20-12(2)21-18)23-16(22-15)13-6-4-5-7-14(13)19/h4-7H,3,8-11H2,1-2H3,(H,20,21,22,23)
InChIKeyBWTWHSMZCKTAOD-UHFFFAOYSA-N
XLogP3.12
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine?
The IUPAC name of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine (CID 58459099) is 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine.
What is the SMILES notation for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine?
The canonical SMILES for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine is CCN1CCN(c2nc(C)nc3nc(-c4ccccc4Cl)[nH]c23)CC1.
What is the InChIKey of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine?
The InChIKey is BWTWHSMZCKTAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-3-24-8-10-25(11-9-24)18-15-17(20-12(2)21-18)23-16(22-15)13-6-4-5-7-14(13)19/h4-7H,3,8-11H2,1-2H3,(H,20,21,22,23).
What are the key properties of 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine?
8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine has a molecular weight of 356.86 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methyl-7H-purine is sourced from PubChem (CID 58459099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).