3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol

C24H23F2N5O2 — CID 58102485

IUPAC3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCC(F)(F)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C24H23F2N5O2/c1-24(25,26)18-7-5-16(6-8-18)14-31-15-27-21-20(17-3-2-4-19(32)13-17)28-23(29-22(21)31)30-9-11-33-12-10-30/h2-8,13,15,32H,9-12,14H2,1H3
InChIKeyZPXFCCQIQLILTF-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.20
Rot. Bonds5

About 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 58102485) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID58102485
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCC(F)(F)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C24H23F2N5O2/c1-24(25,26)18-7-5-16(6-8-18)14-31-15-27-21-20(17-3-2-4-19(32)13-17)28-23(29-22(21)31)30-9-11-33-12-10-30/h2-8,13,15,32H,9-12,14H2,1H3
InChIKeyZPXFCCQIQLILTF-UHFFFAOYSA-N
XLogP4.20
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 58102485) is 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol is CC(F)(F)c1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is ZPXFCCQIQLILTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-24(25,26)18-7-5-16(6-8-18)14-31-15-27-21-20(17-3-2-4-19(32)13-17)28-23(29-22(21)31)30-9-11-33-12-10-30/h2-8,13,15,32H,9-12,14H2,1H3.
What are the key properties of 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 451.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 58102485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).