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

C27H26N8O — CID 155102694

IUPAC4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(NCc4ccccc4)c4ncn(-c5cccnc5)c4n3)CC2)cc1
InChIInChI=1S/C27H26N8O/c36-23-10-8-21(9-11-23)33-13-15-34(16-14-33)27-31-25(29-17-20-5-2-1-3-6-20)24-26(32-27)35(19-30-24)22-7-4-12-28-18-22/h1-12,18-19,36H,13-17H2,(H,29,31,32)
InChIKeyLRLCTPPWDROGDZ-UHFFFAOYSA-N
MW478.56 g/mol
LogP3.85
Rot. Bonds6

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

4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102694) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID155102694
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(NCc4ccccc4)c4ncn(-c5cccnc5)c4n3)CC2)cc1
InChIInChI=1S/C27H26N8O/c36-23-10-8-21(9-11-23)33-13-15-34(16-14-33)27-31-25(29-17-20-5-2-1-3-6-20)24-26(32-27)35(19-30-24)22-7-4-12-28-18-22/h1-12,18-19,36H,13-17H2,(H,29,31,32)
InChIKeyLRLCTPPWDROGDZ-UHFFFAOYSA-N
XLogP3.85
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (CID 155102694) is 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3nc(NCc4ccccc4)c4ncn(-c5cccnc5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is LRLCTPPWDROGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c36-23-10-8-21(9-11-23)33-13-15-34(16-14-33)27-31-25(29-17-20-5-2-1-3-6-20)24-26(32-27)35(19-30-24)22-7-4-12-28-18-22/h1-12,18-19,36H,13-17H2,(H,29,31,32).
What are the key properties of 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 478.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).