4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol

C16H18N6O — CID 53385801

IUPAC4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
SMILESCN1CCN(c2ncc3ncn(-c4ccc(O)cc4)c3n2)CC1
InChIInChI=1S/C16H18N6O/c1-20-6-8-21(9-7-20)16-17-10-14-15(19-16)22(11-18-14)12-2-4-13(23)5-3-12/h2-5,10-11,23H,6-9H2,1H3
InChIKeyHFJUMCGLXHWKAW-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.27
Rot. Bonds2

About 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol

4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol (PubChem CID 53385801) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
PubChem CID53385801
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
SMILESCN1CCN(c2ncc3ncn(-c4ccc(O)cc4)c3n2)CC1
InChIInChI=1S/C16H18N6O/c1-20-6-8-21(9-7-20)16-17-10-14-15(19-16)22(11-18-14)12-2-4-13(23)5-3-12/h2-5,10-11,23H,6-9H2,1H3
InChIKeyHFJUMCGLXHWKAW-UHFFFAOYSA-N
XLogP1.27
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol (CID 53385801) is 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol is CN1CCN(c2ncc3ncn(-c4ccc(O)cc4)c3n2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol?
The InChIKey is HFJUMCGLXHWKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-20-6-8-21(9-7-20)16-17-10-14-15(19-16)22(11-18-14)12-2-4-13(23)5-3-12/h2-5,10-11,23H,6-9H2,1H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol?
4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol has a molecular weight of 310.36 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol is sourced from PubChem (CID 53385801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).