2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone

C27H29N5O3 — CID 159114038

IUPAC2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2cccc(Oc3nc(N4CC(C)OC(C)C4)nc4c3ncn4C)c2)c1
InChIInChI=1S/C27H29N5O3/c1-17-7-5-9-21(11-17)23(33)13-20-8-6-10-22(12-20)35-26-24-25(31(4)16-28-24)29-27(30-26)32-14-18(2)34-19(3)15-32/h5-12,16,18-19H,13-15H2,1-4H3
InChIKeyKEVXKLOFQZZVIH-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.50
Rot. Bonds6

About 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone

2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone (PubChem CID 159114038) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
PubChem CID159114038
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2cccc(Oc3nc(N4CC(C)OC(C)C4)nc4c3ncn4C)c2)c1
InChIInChI=1S/C27H29N5O3/c1-17-7-5-9-21(11-17)23(33)13-20-8-6-10-22(12-20)35-26-24-25(31(4)16-28-24)29-27(30-26)32-14-18(2)34-19(3)15-32/h5-12,16,18-19H,13-15H2,1-4H3
InChIKeyKEVXKLOFQZZVIH-UHFFFAOYSA-N
XLogP4.50
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
CID 157448561
3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555940
1-(2,6-dichlorophenyl)-2-[2-[[2-(2,6-dimethylmorpholin-4-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618508
2-(3-aminophenyl)-1-(3-methylphenyl)ethanone
CID 116577163
3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methyl-N-(3-methylphenyl)benzamide
CID 157457117
2-[3-[4-(2,6-dimethyloxan-4-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone
CID 160925583
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-[(3-methylphenyl)methoxy]benzamide
CID 55526447
2-(3-methoxyphenyl)-1-(5-methylfuran-3-yl)ethanone
CID 114821159
(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005
2,6-dimethyl-N-[(3-methylphenyl)methyl]morpholine-4-carboxamide
CID 108898086
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3-methoxyphenyl)ethanone
CID 93026009
1-(4-ethoxyphenyl)-2-(3-methylphenyl)ethanone
CID 62389764

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone (CID 159114038) is 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)Cc2cccc(Oc3nc(N4CC(C)OC(C)C4)nc4c3ncn4C)c2)c1.
What is the InChIKey of 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
The InChIKey is KEVXKLOFQZZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-7-5-9-21(11-17)23(33)13-20-8-6-10-22(12-20)35-26-24-25(31(4)16-28-24)29-27(30-26)32-14-18(2)34-19(3)15-32/h5-12,16,18-19H,13-15H2,1-4H3.
What are the key properties of 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,6-dimethylmorpholin-4-yl)-9-methylpurin-6-yl]oxyphenyl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 159114038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).