ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine

C38H43ClN10O8 — CID 158240757

IUPACethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine
SMILESC1COCCN1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(Cl)nc21.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C19H21N5O4.C15H13ClN4O3.C4H9NO/c1-2-28-15(26)11-24-12-20-17-16(13-4-3-5-14(25)10-13)21-19(22-18(17)24)23-6-8-27-9-7-23;1-2-23-11(22)7-20-8-17-13-12(18-15(16)19-14(13)20)9-4-3-5-10(21)6-9;1-3-6-4-2-5-1/h3-5,10,12,25H,2,6-9,11H2,1H3;3-6,8,21H,2,7H2,1H3;5H,1-4H2
InChIKeyGFMVPLBVWKWKRF-UHFFFAOYSA-N
MW803.28 g/mol
LogP3.62
Rot. Bonds9

About ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine

ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine (PubChem CID 158240757) has the molecular formula C38H43ClN10O8 and a molecular weight of 803.28 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine
PubChem CID158240757
Molecular FormulaC38H43ClN10O8
Molecular Weight803.28 g/mol
Exact Mass802.30
IUPAC Nameethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine
SMILESC1COCCN1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(Cl)nc21.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C19H21N5O4.C15H13ClN4O3.C4H9NO/c1-2-28-15(26)11-24-12-20-17-16(13-4-3-5-14(25)10-13)21-19(22-18(17)24)23-6-8-27-9-7-23;1-2-23-11(22)7-20-8-17-13-12(18-15(16)19-14(13)20)9-4-3-5-10(21)6-9;1-3-6-4-2-5-1/h3-5,10,12,25H,2,6-9,11H2,1H3;3-6,8,21H,2,7H2,1H3;5H,1-4H2
InChIKeyGFMVPLBVWKWKRF-UHFFFAOYSA-N
XLogP3.62
TPSA213.99 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.28
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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Related Compounds

3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanamide
CID 90736300
3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
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
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
3-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
CID 68731809
3-(5,6-dimethyl-2-morpholin-4-ylpyrimidin-4-yl)phenol
CID 123967937
3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]purin-6-yl]phenol
CID 143785478
3-[2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]phenol
CID 25256550
ethyl 2-[6-(6-chlorobenzotriazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155103036
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
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 ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine?
The IUPAC name of 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) is ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine.
What is the SMILES notation for ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine?
The canonical SMILES for ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine is C1COCCN1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(Cl)nc21.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine?
The InChIKey is GFMVPLBVWKWKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4.C15H13ClN4O3.C4H9NO/c1-2-28-15(26)11-24-12-20-17-16(13-4-3-5-14(25)10-13)21-19(22-18(17)24)23-6-8-27-9-7-23;1-2-23-11(22)7-20-8-17-13-12(18-15(16)19-14(13)20)9-4-3-5-10(21)6-9;1-3-6-4-2-5-1/h3-5,10,12,25H,2,6-9,11H2,1H3;3-6,8,21H,2,7H2,1H3;5H,1-4H2.
What are the key properties of ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine?
ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine has a molecular weight of 803.28 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-(3-hydroxyphenyl)purin-9-yl]acetate;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;morpholine is sourced from PubChem (CID 158240757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).