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

C70H80BClF6N10O8 — CID 167650069

IUPAC4-[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
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C4CCCCO4)n3)cc2)cc1C(F)(F)F.CCc1ccc(CC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C(F)(F)F.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1
InChIInChI=1S/C32H34F3N5O3.C24H28BF3O3.C14H18ClN5O2/c1-2-23-9-8-22(19-26(23)32(33,34)35)18-25(41)17-21-6-10-24(11-7-21)29-37-30-28(31(38-29)39-12-15-42-16-13-39)40(20-36-30)27-5-3-4-14-43-27;1-6-18-10-7-17(15-21(18)24(26,27)28)14-20(29)13-16-8-11-19(12-9-16)25-30-22(2,3)23(4,5)31-25;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10/h6-11,19-20,27H,2-5,12-18H2,1H3;7-12,15H,6,13-14H2,1-5H3;9-10H,1-8H2
InChIKeyQLFMMYMAJQMRGQ-UHFFFAOYSA-N
MW1349.72 g/mol
LogP12.90
Rot. Bonds16

About 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

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 (PubChem CID 167650069) has the molecular formula C70H80BClF6N10O8 and a molecular weight of 1349.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167650069
Molecular FormulaC70H80BClF6N10O8
Molecular Weight1349.72 g/mol
Exact Mass1348.58
IUPAC Name4-[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
SMILESCCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C4CCCCO4)n3)cc2)cc1C(F)(F)F.CCc1ccc(CC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C(F)(F)F.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1
InChIInChI=1S/C32H34F3N5O3.C24H28BF3O3.C14H18ClN5O2/c1-2-23-9-8-22(19-26(23)32(33,34)35)18-25(41)17-21-6-10-24(11-7-21)29-37-30-28(31(38-29)39-12-15-42-16-13-39)40(20-36-30)27-5-3-4-14-43-27;1-6-18-10-7-17(15-21(18)24(26,27)28)14-20(29)13-16-8-11-19(12-9-16)25-30-22(2,3)23(4,5)31-25;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10/h6-11,19-20,27H,2-5,12-18H2,1H3;7-12,15H,6,13-14H2,1-5H3;9-10H,1-8H2
InChIKeyQLFMMYMAJQMRGQ-UHFFFAOYSA-N
XLogP12.90
TPSA183.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.72
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;methane;hydrochloride
CID 161333793
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
1-[4-Ethyl-3-(trifluoromethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
CID 167543557
1-[4-Ethyl-3-(trifluoromethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
CID 167650070
1-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]phenyl]-3-methylbutan-2-one;1-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-3-methylbutan-2-one;methane;hydrochloride
CID 160337261
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(CC(=O)Cc2ccc(-c3nc(N4CCOCC4)c4c(ncn4C4CCCCO4)n3)cc2)cc1C(F)(F)F.CCc1ccc(CC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C(F)(F)F.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.
What is the InChIKey of 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?
The InChIKey is QLFMMYMAJQMRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3.C24H28BF3O3.C14H18ClN5O2/c1-2-23-9-8-22(19-26(23)32(33,34)35)18-25(41)17-21-6-10-24(11-7-21)29-37-30-28(31(38-29)39-12-15-42-16-13-39)40(20-36-30)27-5-3-4-14-43-27;1-6-18-10-7-17(15-21(18)24(26,27)28)14-20(29)13-16-8-11-19(12-9-16)25-30-22(2,3)23(4,5)31-25;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10/h6-11,19-20,27H,2-5,12-18H2,1H3;7-12,15H,6,13-14H2,1-5H3;9-10H,1-8H2.
What are the key properties of 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?
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 has a molecular weight of 1349.72 g/mol, XLogP of 12.90, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167650069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).