4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol

C22H21N5OS — CID 135932597

IUPAC4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol
SMILESCc1ccc(-n2cnc3c(N4CCSCC4)nc(-c4ccc(O)cc4)nc32)cc1
InChIInChI=1S/C22H21N5OS/c1-15-2-6-17(7-3-15)27-14-23-19-21(26-10-12-29-13-11-26)24-20(25-22(19)27)16-4-8-18(28)9-5-16/h2-9,14,28H,10-13H2,1H3
InChIKeyDYFHPXJXTIUELE-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.05
Rot. Bonds3

About 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol

4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol (PubChem CID 135932597) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol.

Molecular Properties

Compound Name4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol
PubChem CID135932597
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol
SMILESCc1ccc(-n2cnc3c(N4CCSCC4)nc(-c4ccc(O)cc4)nc32)cc1
InChIInChI=1S/C22H21N5OS/c1-15-2-6-17(7-3-15)27-14-23-19-21(26-10-12-29-13-11-26)24-20(25-22(19)27)16-4-8-18(28)9-5-16/h2-9,14,28H,10-13H2,1H3
InChIKeyDYFHPXJXTIUELE-UHFFFAOYSA-N
XLogP4.05
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[9-(4-methylphenyl)-6-pyrrolidin-1-ylpurin-2-yl]phenol
CID 135932610
4-[6-(dimethylamino)-9-(4-methylphenyl)purin-2-yl]phenol
CID 135932612
4-[9-(4-methylphenyl)-6-morpholin-4-ylpurin-2-yl]benzonitrile
CID 46887895
4-[4-[6-amino-9-(4-fluorophenyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102719
4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]-N-methylbenzamide
CID 155102861
methyl 4-[6-amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]benzoate
CID 155102713
2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol
CID 155102768
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437
4-[2-(4-methylpiperazin-1-yl)purin-9-yl]phenol
CID 53385801
2-chloro-9-phenyl-6-piperidin-1-ylpurine
CID 53496023
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone
CID 102422733

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol?
The IUPAC name of 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol (CID 135932597) is 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol.
What is the SMILES notation for 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol?
The canonical SMILES for 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol is Cc1ccc(-n2cnc3c(N4CCSCC4)nc(-c4ccc(O)cc4)nc32)cc1.
What is the InChIKey of 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol?
The InChIKey is DYFHPXJXTIUELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-2-6-17(7-3-15)27-14-23-19-21(26-10-12-29-13-11-26)24-20(25-22(19)27)16-4-8-18(28)9-5-16/h2-9,14,28H,10-13H2,1H3.
What are the key properties of 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol?
4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol has a molecular weight of 403.51 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-methylphenyl)-6-thiomorpholin-4-ylpurin-2-yl]phenol is sourced from PubChem (CID 135932597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).