3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol

C23H22F3N5O3 — CID 143785478

IUPAC3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2=CC(OC(F)(F)F)CC=C2)c1
InChIInChI=1S/C23H22F3N5O3/c24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30/h1-5,11-12,14,18,32H,6-10,13H2
InChIKeyIIMSCRMFMYCVSR-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.83
Rot. Bonds5

About 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol

3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol (PubChem CID 143785478) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol.

Molecular Properties

Compound Name3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol
PubChem CID143785478
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2=CC(OC(F)(F)F)CC=C2)c1
InChIInChI=1S/C23H22F3N5O3/c24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30/h1-5,11-12,14,18,32H,6-10,13H2
InChIKeyIIMSCRMFMYCVSR-UHFFFAOYSA-N
XLogP3.83
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255155
3-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]phenol
CID 25256550
3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
CID 68731809
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
5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 59588823
4-[6-(1H-inden-4-yl)-9-(3-methylbutan-2-yl)purin-2-yl]morpholine;2-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]butanenitrile;4-[6-(1H-inden-4-yl)-9-propan-2-ylpurin-2-yl]morpholine;3-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 123545416
4-[9-[(3-ethylphenyl)methyl]-6-(1H-indol-6-yl)purin-2-yl]morpholine
CID 58102423
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-benzyl-6-(1H-inden-4-yl)purin-2-yl]morpholine;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-(4-methylpiperazin-1-yl)ethanone;4-[6-(1H-inden-4-yl)-9-(2-methoxyethyl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(1-phenylethyl)purin-2-yl]morpholine
CID 123135964

Frequently Asked Questions

What is the IUPAC name of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol?
The IUPAC name of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol (CID 143785478) is 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol.
What is the SMILES notation for 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol?
The canonical SMILES for 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2=CC(OC(F)(F)F)CC=C2)c1.
What is the InChIKey of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol?
The InChIKey is IIMSCRMFMYCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c24-23(25,26)34-18-6-1-3-15(11-18)13-31-14-27-20-19(16-4-2-5-17(32)12-16)28-22(29-21(20)31)30-7-9-33-10-8-30/h1-5,11-12,14,18,32H,6-10,13H2.
What are the key properties of 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol?
3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol has a molecular weight of 473.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol is sourced from PubChem (CID 143785478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).