2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine

C23H24N6 — CID 3052976

IUPAC2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine
SMILESCn1cnc2cnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21
InChIInChI=1S/C23H24N6/c1-27-17-25-20-16-24-23(26-22(20)27)29-14-12-28(13-15-29)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3
InChIKeyPNRHJXRSVIYITJ-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.27
Rot. Bonds4

About 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine

2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine (PubChem CID 3052976) has the molecular formula C23H24N6 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine
PubChem CID3052976
Molecular FormulaC23H24N6
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine
SMILESCn1cnc2cnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21
InChIInChI=1S/C23H24N6/c1-27-17-25-20-16-24-23(26-22(20)27)29-14-12-28(13-15-29)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3
InChIKeyPNRHJXRSVIYITJ-UHFFFAOYSA-N
XLogP3.27
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine (CID 3052976) is 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine is Cn1cnc2cnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine?
The InChIKey is PNRHJXRSVIYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6/c1-27-17-25-20-16-24-23(26-22(20)27)29-14-12-28(13-15-29)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine?
2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine has a molecular weight of 384.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-9-methylpurine is sourced from PubChem (CID 3052976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).