3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

C22H19F2N5O2 — CID 25256059

IUPAC3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C22H19F2N5O2/c23-16-8-14(9-17(24)11-16)12-29-13-25-20-19(15-2-1-3-18(30)10-15)26-22(27-21(20)29)28-4-6-31-7-5-28/h1-3,8-11,13,30H,4-7,12H2
InChIKeyBAIACWAJUNYGSE-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.36
Rot. Bonds4

About 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 25256059) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID25256059
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C22H19F2N5O2/c23-16-8-14(9-17(24)11-16)12-29-13-25-20-19(15-2-1-3-18(30)10-15)26-22(27-21(20)29)28-4-6-31-7-5-28/h1-3,8-11,13,30H,4-7,12H2
InChIKeyBAIACWAJUNYGSE-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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Related Compounds

3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
3-(6-morpholino-9H-purin-2-yl)phenol
CID 16049458
3-[7-(1h-Benzimidazol-5-Yl)-2-(Morpholin-4-Yl)-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl]phenol
CID 24888922
2-(6-morpholino-9H-purin-2-yl)phenol
CID 135955185
4-(6-morpholino-9H-purin-2-yl)phenol
CID 135955186
7-[2-(4-fluoro-3-hydroxyphenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366972
3-[4-Amino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol
CID 10088066
3-(4-Morpholinopyrido[3,2-d]pyrimidin-2-yl)phenol
CID 9879653
3-(8-Morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl)phenol
CID 9922221
3-(2-morpholino-7-(pyridin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888752
3-(2-morpholino-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888918
3-[7-(2-Methyl-pyridin-4-yl)-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-phenol
CID 24889090

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 25256059) is 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is BAIACWAJUNYGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c23-16-8-14(9-17(24)11-16)12-29-13-25-20-19(15-2-1-3-18(30)10-15)26-22(27-21(20)29)28-4-6-31-7-5-28/h1-3,8-11,13,30H,4-7,12H2.
What are the key properties of 3-[9-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[(3,5-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-[(3,5-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 25256059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).