1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one

C86H93F3N16O9 — CID 167543555

IUPAC1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C)n3)cc2)cc1C(F)(F)F.Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(CO)cc4)cc3)nc(N3CCOCC3)c21.Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(COCCN5CCOCC5)cc4)cc3)nc(N3CCOCC3)c21
InChIInChI=1S/C32H38N6O4.C28H28F3N5O2.C26H27N5O3/c1-36-23-33-31-29(36)32(38-13-18-41-19-14-38)35-30(34-31)27-8-6-25(7-9-27)21-28(39)20-24-2-4-26(5-3-24)22-42-17-12-37-10-15-40-16-11-37;1-3-20-7-6-19(16-23(20)28(29,30)31)15-22(37)14-18-4-8-21(9-5-18)25-33-26-24(35(2)17-32-26)27(34-25)36-10-12-38-13-11-36;1-30-17-27-25-23(30)26(31-10-12-34-13-11-31)29-24(28-25)21-8-6-19(7-9-21)15-22(33)14-18-2-4-20(16-32)5-3-18/h2-9,23H,10-22H2,1H3;4-9,16-17H,3,10-15H2,1-2H3;2-9,17,32H,10-16H2,1H3
InChIKeyBMTATXDAULWLFS-UHFFFAOYSA-N
MW1551.79 g/mol
LogP10.59
Rot. Bonds25

About 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one

1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one (PubChem CID 167543555) has the molecular formula C86H93F3N16O9 and a molecular weight of 1551.79 g/mol. Its IUPAC name is 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
PubChem CID167543555
Molecular FormulaC86H93F3N16O9
Molecular Weight1551.79 g/mol
Exact Mass1550.73
IUPAC Name1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C)n3)cc2)cc1C(F)(F)F.Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(CO)cc4)cc3)nc(N3CCOCC3)c21.Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(COCCN5CCOCC5)cc4)cc3)nc(N3CCOCC3)c21
InChIInChI=1S/C32H38N6O4.C28H28F3N5O2.C26H27N5O3/c1-36-23-33-31-29(36)32(38-13-18-41-19-14-38)35-30(34-31)27-8-6-25(7-9-27)21-28(39)20-24-2-4-26(5-3-24)22-42-17-12-37-10-15-40-16-11-37;1-3-20-7-6-19(16-23(20)28(29,30)31)15-22(37)14-18-4-8-21(9-5-18)25-33-26-24(35(2)17-32-26)27(34-25)36-10-12-38-13-11-36;1-30-17-27-25-23(30)26(31-10-12-34-13-11-31)29-24(28-25)21-8-6-19(7-9-21)15-22(33)14-18-2-4-20(16-32)5-3-18/h2-9,23H,10-22H2,1H3;4-9,16-17H,3,10-15H2,1-2H3;2-9,17,32H,10-16H2,1H3
InChIKeyBMTATXDAULWLFS-UHFFFAOYSA-N
XLogP10.59
TPSA261.35 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.79
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one with MolForge

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Related Compounds

1-[4-(Hydroxymethyl)phenyl]-3-[4-[7-[[4-(methoxymethyl)triazol-1-yl]methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-[3-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;5,5,5-trifluoro-1-[4-[7-[[4-(methoxymethyl)triazol-1-yl]methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[4-[4-morpholin-4-yl-7-(morpholin-4-ylmethyl)pyrido[3,2-d]pyrimidin-2-yl]phenyl]pentan-2-one
CID 161795511
1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
CID 167606580
4-[2-Chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 167650069
1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
CID 167606581
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one
CID 123645421
N-methyl-7-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]heptanamide;N-methyl-6-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]hexanamide;N-methyl-5-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]pentanamide;9-[[4-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]nonan-3-one;8-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]octan-3-one
CID 157957993
3-(9-Benzyl-2-morpholin-4-ylpurin-6-yl)-5-fluorophenol;3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;4-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenol;[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]methanol;1-[3-(9-benzyl-2-morpholin-4-ylpurin-6-yl)phenyl]propan-2-one
CID 159231960
1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one;iodide
CID 167539001
4-[2-Chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 167557796
4-[2-Chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 167657035
1-[4-(Hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
CID 167539003
1-[4-(Hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
CID 167543556

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one (CID 167543555) is 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one is CCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C)n3)cc2)cc1C(F)(F)F.Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(CO)cc4)cc3)nc(N3CCOCC3)c21.Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(COCCN5CCOCC5)cc4)cc3)nc(N3CCOCC3)c21.
What is the InChIKey of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?
The InChIKey is BMTATXDAULWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4.C28H28F3N5O2.C26H27N5O3/c1-36-23-33-31-29(36)32(38-13-18-41-19-14-38)35-30(34-31)27-8-6-25(7-9-27)21-28(39)20-24-2-4-26(5-3-24)22-42-17-12-37-10-15-40-16-11-37;1-3-20-7-6-19(16-23(20)28(29,30)31)15-22(37)14-18-4-8-21(9-5-18)25-33-26-24(35(2)17-32-26)27(34-25)36-10-12-38-13-11-36;1-30-17-27-25-23(30)26(31-10-12-34-13-11-31)29-24(28-25)21-8-6-19(7-9-21)15-22(33)14-18-2-4-20(16-32)5-3-18/h2-9,23H,10-22H2,1H3;4-9,16-17H,3,10-15H2,1-2H3;2-9,17,32H,10-16H2,1H3.
What are the key properties of 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?
1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one has a molecular weight of 1551.79 g/mol, XLogP of 10.59, 25 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one;1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 167543555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).