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

C24H25N5O4S — CID 58102443

IUPAC3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCS(=O)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C24H25N5O4S/c1-34(31,32)15-18-5-2-4-17(12-18)14-29-16-25-22-21(19-6-3-7-20(30)13-19)26-24(27-23(22)29)28-8-10-33-11-9-28/h2-7,12-13,16,30H,8-11,14-15H2,1H3
InChIKeyBDZOEFSIJPOMKP-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.63
Rot. Bonds6

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

3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 58102443) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID58102443
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCS(=O)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C24H25N5O4S/c1-34(31,32)15-18-5-2-4-17(12-18)14-29-16-25-22-21(19-6-3-7-20(30)13-19)26-24(27-23(22)29)28-8-10-33-11-9-28/h2-7,12-13,16,30H,8-11,14-15H2,1H3
InChIKeyBDZOEFSIJPOMKP-UHFFFAOYSA-N
XLogP2.63
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
3-[2-[(4-Methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]phenol
CID 56966838
3-[3-(4-Methylsulfonylpiperazin-1-yl)-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]phenol
CID 57403555
3-[7-[(4-Methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol
CID 71811610
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-[[3-(3-hydroxyphenyl)phenyl]methylamino]ethylsulfanylmethyl]oxolane-3,4-diol
CID 177658287
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol
CID 25255554
3-[9-[(2,6-Difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255558
3-[2-Morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
CID 25255655
3-[9-[(3-Fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255752
3-[2-Morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]phenol
CID 25255957
3-[9-[(3,5-Difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256059

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 58102443) is 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol is CS(=O)(=O)Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is BDZOEFSIJPOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-34(31,32)15-18-5-2-4-17(12-18)14-29-16-25-22-21(19-6-3-7-20(30)13-19)26-24(27-23(22)29)28-8-10-33-11-9-28/h2-7,12-13,16,30H,8-11,14-15H2,1H3.
What are the key properties of 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 479.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[3-(methylsulfonylmethyl)phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 58102443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).