3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol

C16H18N6O — CID 155533451

IUPAC3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol
SMILESCN1CCN(c2nc(-c3cccc(O)c3)nc3nc[nH]c23)CC1
InChIInChI=1S/C16H18N6O/c1-21-5-7-22(8-6-21)16-13-15(18-10-17-13)19-14(20-16)11-3-2-4-12(23)9-11/h2-4,9-10,23H,5-8H2,1H3,(H,17,18,19,20)
InChIKeyNIPRKUOAYBEEOE-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.48
Rot. Bonds2

About 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol

3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol (PubChem CID 155533451) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol
PubChem CID155533451
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol
SMILESCN1CCN(c2nc(-c3cccc(O)c3)nc3nc[nH]c23)CC1
InChIInChI=1S/C16H18N6O/c1-21-5-7-22(8-6-21)16-13-15(18-10-17-13)19-14(20-16)11-3-2-4-12(23)9-11/h2-4,9-10,23H,5-8H2,1H3,(H,17,18,19,20)
InChIKeyNIPRKUOAYBEEOE-UHFFFAOYSA-N
XLogP1.48
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol (CID 155533451) is 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol is CN1CCN(c2nc(-c3cccc(O)c3)nc3nc[nH]c23)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol?
The InChIKey is NIPRKUOAYBEEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21-5-7-22(8-6-21)16-13-15(18-10-17-13)19-14(20-16)11-3-2-4-12(23)9-11/h2-4,9-10,23H,5-8H2,1H3,(H,17,18,19,20).
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol?
3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol has a molecular weight of 310.36 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-7H-purin-2-yl]phenol is sourced from PubChem (CID 155533451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).