2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine

C10H13ClN6 — CID 15016758

IUPAC2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine
SMILESCN1CCN(c2nc(Cl)nc3nc[nH]c23)CC1
InChIInChI=1S/C10H13ClN6/c1-16-2-4-17(5-3-16)9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyYJKOVSVBPZSSEB-UHFFFAOYSA-N
MW252.71 g/mol
LogP0.76
Rot. Bonds1

About 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine

2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine (PubChem CID 15016758) has the molecular formula C10H13ClN6 and a molecular weight of 252.71 g/mol. Its IUPAC name is 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine.

Molecular Properties

Compound Name2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine
PubChem CID15016758
Molecular FormulaC10H13ClN6
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine
SMILESCN1CCN(c2nc(Cl)nc3nc[nH]c23)CC1
InChIInChI=1S/C10H13ClN6/c1-16-2-4-17(5-3-16)9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyYJKOVSVBPZSSEB-UHFFFAOYSA-N
XLogP0.76
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine?
The IUPAC name of 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine (CID 15016758) is 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine.
What is the SMILES notation for 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine?
The canonical SMILES for 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine is CN1CCN(c2nc(Cl)nc3nc[nH]c23)CC1.
What is the InChIKey of 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine?
The InChIKey is YJKOVSVBPZSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6/c1-16-2-4-17(5-3-16)9-7-8(13-6-12-7)14-10(11)15-9/h6H,2-5H2,1H3,(H,12,13,14,15).
What are the key properties of 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine?
2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine has a molecular weight of 252.71 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methylpiperazin-1-yl)-7H-purine is sourced from PubChem (CID 15016758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).