4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol

C21H20FN7O — CID 155102830

IUPAC4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
SMILESNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccc(F)c1
InChIInChI=1S/C21H20FN7O/c22-14-2-1-3-16(12-14)29-13-24-18-19(23)25-21(26-20(18)29)28-10-8-27(9-11-28)15-4-6-17(30)7-5-15/h1-7,12-13,30H,8-11H2,(H2,23,25,26)
InChIKeyLLHQATPMFLQPGZ-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.57
Rot. Bonds3

About 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol

4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102830) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
PubChem CID155102830
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
SMILESNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccc(F)c1
InChIInChI=1S/C21H20FN7O/c22-14-2-1-3-16(12-14)29-13-24-18-19(23)25-21(26-20(18)29)28-10-8-27(9-11-28)15-4-6-17(30)7-5-15/h1-7,12-13,30H,8-11H2,(H2,23,25,26)
InChIKeyLLHQATPMFLQPGZ-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol (CID 155102830) is 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol is Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccc(F)c1.
What is the InChIKey of 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is LLHQATPMFLQPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-14-2-1-3-16(12-14)29-13-24-18-19(23)25-21(26-20(18)29)28-10-8-27(9-11-28)15-4-6-17(30)7-5-15/h1-7,12-13,30H,8-11H2,(H2,23,25,26).
What are the key properties of 4-[4-[6-amino-9-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-amino-9-(3-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-(3-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).