4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol

C22H24N8O — CID 117091168

IUPAC4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncnc3nc(N4CCN(c5ccccn5)CC4)[nH]c23)cc1
InChIInChI=1S/C22H24N8O/c31-17-6-4-16(5-7-17)8-10-24-20-19-21(26-15-25-20)28-22(27-19)30-13-11-29(12-14-30)18-3-1-2-9-23-18/h1-7,9,15,31H,8,10-14H2,(H2,24,25,26,27,28)
InChIKeyJZFLLMYUEPTQNM-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.43
Rot. Bonds6

About 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol

4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol (PubChem CID 117091168) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol
PubChem CID117091168
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ncnc3nc(N4CCN(c5ccccn5)CC4)[nH]c23)cc1
InChIInChI=1S/C22H24N8O/c31-17-6-4-16(5-7-17)8-10-24-20-19-21(26-15-25-20)28-22(27-19)30-13-11-29(12-14-30)18-3-1-2-9-23-18/h1-7,9,15,31H,8,10-14H2,(H2,24,25,26,27,28)
InChIKeyJZFLLMYUEPTQNM-UHFFFAOYSA-N
XLogP2.43
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol (CID 117091168) is 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ncnc3nc(N4CCN(c5ccccn5)CC4)[nH]c23)cc1.
What is the InChIKey of 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol?
The InChIKey is JZFLLMYUEPTQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c31-17-6-4-16(5-7-17)8-10-24-20-19-21(26-15-25-20)28-22(27-19)30-13-11-29(12-14-30)18-3-1-2-9-23-18/h1-7,9,15,31H,8,10-14H2,(H2,24,25,26,27,28).
What are the key properties of 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol?
4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol has a molecular weight of 416.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117091168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).