tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate

C91H109N21O11 — CID 123225682

IUPACtert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate
SMILESC1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)C1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)c1
InChIInChI=1S/C25H32N6O4.C25H29N5O.C22H27N5O2.C19H21N5O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29;1-2-6-18(7-3-1)16-30-17-26-23-22(21-11-5-9-19-8-4-10-20(19)21)27-25(28-24(23)30)29-12-14-31-15-13-29;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16;1-2-28-15(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/h4-6,15-16,18,32H,7-14H2,1-3H3;4-5,9-11,17-18H,1-3,6-8,12-16H2;4,7-8,13,15-16,28H,1-3,5-6,9-12,14H2;3-5,10,12,25H,2,6-9,11H2,1H3
InChIKeyAFFMLYKAXJIBJJ-UHFFFAOYSA-N
MW1673.01 g/mol
LogP13.30
Rot. Bonds16

About tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate

tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 123225682) has the molecular formula C91H109N21O11 and a molecular weight of 1673.01 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate
PubChem CID123225682
Molecular FormulaC91H109N21O11
Molecular Weight1673.01 g/mol
Exact Mass1671.86
IUPAC Nametert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate
SMILESC1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)C1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)c1
InChIInChI=1S/C25H32N6O4.C25H29N5O.C22H27N5O2.C19H21N5O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29;1-2-6-18(7-3-1)16-30-17-26-23-22(21-11-5-9-19-8-4-10-20(19)21)27-25(28-24(23)30)29-12-14-31-15-13-29;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16;1-2-28-15(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/h4-6,15-16,18,32H,7-14H2,1-3H3;4-5,9-11,17-18H,1-3,6-8,12-16H2;4,7-8,13,15-16,28H,1-3,5-6,9-12,14H2;3-5,10,12,25H,2,6-9,11H2,1H3
InChIKeyAFFMLYKAXJIBJJ-UHFFFAOYSA-N
XLogP13.30
TPSA340.81 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001673.01
LogP ≤ 513.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Analyze tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate with MolForge

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Related Compounds

Tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25256370
[4-[6-(3-Hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 58285281
Bis[2-[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 87260832
3-[9-[2-[3-[9-(2-Methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenyl]ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 91188953
3-(9-Cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[[3-[(methyl-methylidene-oxo-lambda6-sulfanyl)methyl]phenyl]methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-9-prop-2-ynylpurin-6-yl)phenol
CID 123135909
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
3-(9-butan-2-yl-8-ethyl-2-morpholin-4-ylpurin-6-yl)phenol;4-[9-butan-2-yl-6-(1H-isoindol-4-yl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(1-methylsulfonylpiperidin-4-yl)purin-2-yl]morpholine;4-[6-(1H-inden-4-yl)-9-(oxolan-3-yl)purin-2-yl]morpholine
CID 123152281
3-[9-[(3-Methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;bis(3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol);[3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenyl]methyl formate
CID 123208444
3-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)phenol;3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol;1-[4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one;1-[4-[6-(1H-inden-4-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 123232827
3-[9-(1-butylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]phenol;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-N-phenylacetamide;4-[6-(1H-inden-4-yl)-9-piperidin-4-ylpurin-2-yl]morpholine
CID 123384119
3-[9-[(3-Methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(4-methylphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 123459664
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate (CID 123225682) is tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate is C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)C1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)c1.
What is the InChIKey of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is AFFMLYKAXJIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4.C25H29N5O.C22H27N5O2.C19H21N5O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29;1-2-6-18(7-3-1)16-30-17-26-23-22(21-11-5-9-19-8-4-10-20(19)21)27-25(28-24(23)30)29-12-14-31-15-13-29;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16;1-2-28-15(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/h4-6,15-16,18,32H,7-14H2,1-3H3;4-5,9-11,17-18H,1-3,6-8,12-16H2;4,7-8,13,15-16,28H,1-3,5-6,9-12,14H2;3-5,10,12,25H,2,6-9,11H2,1H3.
What are the key properties of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate?
tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 1673.01 g/mol, XLogP of 13.30, 16 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 123225682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).