4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol

C21H20FN7O — CID 155102719

IUPAC4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
SMILESNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O/c22-14-1-3-16(4-2-14)29-13-24-18-19(23)25-21(26-20(18)29)28-11-9-27(10-12-28)15-5-7-17(30)8-6-15/h1-8,13,30H,9-12H2,(H2,23,25,26)
InChIKeyHKGNQMYAWDEIAT-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.57
Rot. Bonds3

About 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol

4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102719) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
PubChem CID155102719
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
SMILESNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O/c22-14-1-3-16(4-2-14)29-13-24-18-19(23)25-21(26-20(18)29)28-11-9-27(10-12-28)15-5-7-17(30)8-6-15/h1-8,13,30H,9-12H2,(H2,23,25,26)
InChIKeyHKGNQMYAWDEIAT-UHFFFAOYSA-N
XLogP2.57
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
CID 155102713
4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]-N-methylbenzamide
CID 155102861
1-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]propan-2-one
CID 165000825
4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol
CID 165106064
2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol
CID 155102768
4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
CID 53385801
4-[4-[9-(2-hydroxyethyl)-6-methylpurin-2-yl]piperazin-1-yl]phenol
CID 155102762
1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3-[4-(hydroxymethyl)phenyl]azetidin-3-ol
CID 155102828
9-phenylpurine-2,6-diamine;dihydrochloride
CID 141031122
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-amine
CID 56724718
2-(2-methylmorpholin-4-yl)-9-thiophen-3-ylpurin-6-amine
CID 141107975

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol (CID 155102719) is 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol is Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccc(F)cc1.
What is the InChIKey of 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is HKGNQMYAWDEIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-14-1-3-16(4-2-14)29-13-24-18-19(23)25-21(26-20(18)29)28-11-9-27(10-12-28)15-5-7-17(30)8-6-15/h1-8,13,30H,9-12H2,(H2,23,25,26).
What are the key properties of 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 405.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).