2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol

C25H27FN6O — CID 19994658

IUPAC2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol
SMILESOc1ccccc1CCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN6O/c26-20-7-5-18(6-8-20)16-32-24-22(15-27-17-28-24)30-25(32)29-21-10-13-31(14-11-21)12-9-19-3-1-2-4-23(19)33/h1-8,15,17,21,33H,9-14,16H2,(H,29,30)
InChIKeyXUMBUEDPOQKIJG-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.84
Rot. Bonds7

About 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol

2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol (PubChem CID 19994658) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol
PubChem CID19994658
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol
SMILESOc1ccccc1CCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H27FN6O/c26-20-7-5-18(6-8-20)16-32-24-22(15-27-17-28-24)30-25(32)29-21-10-13-31(14-11-21)12-9-19-3-1-2-4-23(19)33/h1-8,15,17,21,33H,9-14,16H2,(H,29,30)
InChIKeyXUMBUEDPOQKIJG-UHFFFAOYSA-N
XLogP3.84
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol?
The IUPAC name of 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol (CID 19994658) is 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol.
What is the SMILES notation for 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol?
The canonical SMILES for 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol is Oc1ccccc1CCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol?
The InChIKey is XUMBUEDPOQKIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c26-20-7-5-18(6-8-20)16-32-24-22(15-27-17-28-24)30-25(32)29-21-10-13-31(14-11-21)12-9-19-3-1-2-4-23(19)33/h1-8,15,17,21,33H,9-14,16H2,(H,29,30).
What are the key properties of 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol?
2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol has a molecular weight of 446.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol is sourced from PubChem (CID 19994658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).