2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium

C15H15Cl2N6+ — CID 123825048

IUPAC2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium
SMILESClc1nc(N2CCN(c3ccccc3Cl)CC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C15H14Cl2N6/c16-10-3-1-2-4-11(10)22-5-7-23(8-6-22)14-12-13(19-9-18-12)20-15(17)21-14/h1-4,9H,5-8H2,(H,18,19,20,21)/p+1
InChIKeyBQVLPFIMDOTVBT-UHFFFAOYSA-O
MW350.23 g/mol
LogP2.41
Rot. Bonds2

About 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium

2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium (PubChem CID 123825048) has the molecular formula C15H15Cl2N6+ and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium.

Molecular Properties

Compound Name2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium
PubChem CID123825048
Molecular FormulaC15H15Cl2N6+
Molecular Weight350.23 g/mol
Exact Mass349.07
IUPAC Name2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium
SMILESClc1nc(N2CCN(c3ccccc3Cl)CC2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C15H14Cl2N6/c16-10-3-1-2-4-11(10)22-5-7-23(8-6-22)14-12-13(19-9-18-12)20-15(17)21-14/h1-4,9H,5-8H2,(H,18,19,20,21)/p+1
InChIKeyBQVLPFIMDOTVBT-UHFFFAOYSA-O
XLogP2.41
TPSA62.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium?
The IUPAC name of 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium (CID 123825048) is 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium.
What is the SMILES notation for 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium?
The canonical SMILES for 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium is Clc1nc(N2CCN(c3ccccc3Cl)CC2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium?
The InChIKey is BQVLPFIMDOTVBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14Cl2N6/c16-10-3-1-2-4-11(10)22-5-7-23(8-6-22)14-12-13(19-9-18-12)20-15(17)21-14/h1-4,9H,5-8H2,(H,18,19,20,21)/p+1.
What are the key properties of 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium?
2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium has a molecular weight of 350.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]-7H-purin-9-ium is sourced from PubChem (CID 123825048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).