[3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

C28H31FN6O2 — CID 25071519

IUPAC[3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5F)CC4)c3n2)c1
InChIInChI=1S/C28H31FN6O2/c29-24-7-2-1-5-22(24)17-33-10-8-23(9-11-33)35-19-30-25-27(34-12-14-37-15-13-34)31-26(32-28(25)35)21-6-3-4-20(16-21)18-36/h1-7,16,19,23,36H,8-15,17-18H2
InChIKeyPFXAZSDLGHSWGB-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.80
Rot. Bonds6

About [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol

[3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (PubChem CID 25071519) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
PubChem CID25071519
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name[3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5F)CC4)c3n2)c1
InChIInChI=1S/C28H31FN6O2/c29-24-7-2-1-5-22(24)17-33-10-8-23(9-11-33)35-19-30-25-27(34-12-14-37-15-13-34)31-26(32-28(25)35)21-6-3-4-20(16-21)18-36/h1-7,16,19,23,36H,8-15,17-18H2
InChIKeyPFXAZSDLGHSWGB-UHFFFAOYSA-N
XLogP3.80
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The IUPAC name of [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol (CID 25071519) is [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5F)CC4)c3n2)c1.
What is the InChIKey of [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
The InChIKey is PFXAZSDLGHSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c29-24-7-2-1-5-22(24)17-33-10-8-23(9-11-33)35-19-30-25-27(34-12-14-37-15-13-34)31-26(32-28(25)35)21-6-3-4-20(16-21)18-36/h1-7,16,19,23,36H,8-15,17-18H2.
What are the key properties of [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol?
[3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol has a molecular weight of 502.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[9-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanol is sourced from PubChem (CID 25071519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).