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

C22H19F2N5O2 — CID 25255558

IUPAC3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O2/c23-17-5-2-6-18(24)16(17)12-29-13-25-20-19(14-3-1-4-15(30)11-14)26-22(27-21(20)29)28-7-9-31-10-8-28/h1-6,11,13,30H,7-10,12H2
InChIKeyDQXXPFSUEBRJQN-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.36
Rot. Bonds4

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

3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 25255558) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID25255558
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O2/c23-17-5-2-6-18(24)16(17)12-29-13-25-20-19(14-3-1-4-15(30)11-14)26-22(27-21(20)29)28-7-9-31-10-8-28/h1-6,11,13,30H,7-10,12H2
InChIKeyDQXXPFSUEBRJQN-UHFFFAOYSA-N
XLogP3.36
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 25255558) is 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2c(F)cccc2F)c1.
What is the InChIKey of 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is DQXXPFSUEBRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-17-5-2-6-18(24)16(17)12-29-13-25-20-19(14-3-1-4-15(30)11-14)26-22(27-21(20)29)28-7-9-31-10-8-28/h1-6,11,13,30H,7-10,12H2.
What are the key properties of 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 423.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2,6-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 25255558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).