4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol

C23H26N8O2 — CID 155102772

IUPAC4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESOCCCNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1
InChIInChI=1S/C23H26N8O2/c32-14-2-9-25-21-20-22(31(16-26-20)18-3-1-8-24-15-18)28-23(27-21)30-12-10-29(11-13-30)17-4-6-19(33)7-5-17/h1,3-8,15-16,32-33H,2,9-14H2,(H,25,27,28)
InChIKeyGQPFGUWZZOJGSI-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.04
Rot. Bonds7

About 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol

4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102772) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID155102772
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESOCCCNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1
InChIInChI=1S/C23H26N8O2/c32-14-2-9-25-21-20-22(31(16-26-20)18-3-1-8-24-15-18)28-23(27-21)30-12-10-29(11-13-30)17-4-6-19(33)7-5-17/h1,3-8,15-16,32-33H,2,9-14H2,(H,25,27,28)
InChIKeyGQPFGUWZZOJGSI-UHFFFAOYSA-N
XLogP2.04
TPSA115.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (CID 155102772) is 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is OCCCNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.
What is the InChIKey of 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is GQPFGUWZZOJGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c32-14-2-9-25-21-20-22(31(16-26-20)18-3-1-8-24-15-18)28-23(27-21)30-12-10-29(11-13-30)17-4-6-19(33)7-5-17/h1,3-8,15-16,32-33H,2,9-14H2,(H,25,27,28).
What are the key properties of 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 446.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3-hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).