3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol

C22H29N7O4S — CID 25255155

IUPAC3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCS(=O)(=O)N1CCN(CCn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C22H29N7O4S/c1-34(31,32)29-9-6-26(7-10-29)5-8-28-16-23-20-19(17-3-2-4-18(30)15-17)24-22(25-21(20)28)27-11-13-33-14-12-27/h2-4,15-16,30H,5-14H2,1H3
InChIKeyIYIZFBZPZNGSBO-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.61
Rot. Bonds6

About 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol

3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol (PubChem CID 25255155) has the molecular formula C22H29N7O4S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol.

Molecular Properties

Compound Name3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
PubChem CID25255155
Molecular FormulaC22H29N7O4S
Molecular Weight487.59 g/mol
Exact Mass487.20
IUPAC Name3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
SMILESCS(=O)(=O)N1CCN(CCn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C22H29N7O4S/c1-34(31,32)29-9-6-26(7-10-29)5-8-28-16-23-20-19(17-3-2-4-18(30)15-17)24-22(25-21(20)28)27-11-13-33-14-12-27/h2-4,15-16,30H,5-14H2,1H3
InChIKeyIYIZFBZPZNGSBO-UHFFFAOYSA-N
XLogP0.61
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanamide
CID 90736300
3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256551
3-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]phenol
CID 25256550
ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine
CID 158240757
3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
CID 68731809
3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol
CID 143785478
3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
CID 172798694
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
3-(5,6-dimethyl-2-morpholin-4-ylpyrimidin-4-yl)phenol
CID 123967937
4-[9-but-3-enyl-6-(1H-indol-6-yl)purin-2-yl]morpholine;3-(9-but-3-enyl-2-morpholin-4-ylpurin-6-yl)phenol;4-[9-(cyclopropylmethyl)-6-(1H-indol-6-yl)purin-2-yl]morpholine;ethyl 3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanoate;ethyl 3-[6-(1H-indol-6-yl)-2-morpholin-4-ylpurin-9-yl]propanoate
CID 157433503
4-[9-[(3-ethylphenyl)methyl]-6-(1H-indol-6-yl)purin-2-yl]morpholine
CID 58102423

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The IUPAC name of 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol (CID 25255155) is 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol.
What is the SMILES notation for 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The canonical SMILES for 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol is CS(=O)(=O)N1CCN(CCn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
The InChIKey is IYIZFBZPZNGSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4S/c1-34(31,32)29-9-6-26(7-10-29)5-8-28-16-23-20-19(17-3-2-4-18(30)15-17)24-22(25-21(20)28)27-11-13-33-14-12-27/h2-4,15-16,30H,5-14H2,1H3.
What are the key properties of 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol?
3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol has a molecular weight of 487.59 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol is sourced from PubChem (CID 25255155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).