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

C78H100BClN12O12 — CID 167657035

IUPAC4-[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
SMILESCC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1
InChIInChI=1S/C36H44N6O5.C28H38BNO5.C14H18ClN5O2/c43-31(23-27-4-6-29(7-5-27)25-46-20-14-40-12-18-44-19-13-40)24-28-8-10-30(11-9-28)34-38-35-33(36(39-34)41-15-21-45-22-16-41)42(26-37-35)32-3-1-2-17-47-32;1-27(2)28(3,4)35-29(34-27)25-11-9-23(10-12-25)20-26(31)19-22-5-7-24(8-6-22)21-33-18-15-30-13-16-32-17-14-30;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/h4-11,26,32H,1-3,12-25H2;5-12H,13-21H2,1-4H3;9-10H,1-8H2
InChIKeyRKFNUJBOMHYELC-UHFFFAOYSA-N
MW1443.99 g/mol
LogP9.44
Rot. Bonds24

About 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

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 (PubChem CID 167657035) has the molecular formula C78H100BClN12O12 and a molecular weight of 1443.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167657035
Molecular FormulaC78H100BClN12O12
Molecular Weight1443.99 g/mol
Exact Mass1442.74
IUPAC Name4-[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
SMILESCC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1
InChIInChI=1S/C36H44N6O5.C28H38BNO5.C14H18ClN5O2/c43-31(23-27-4-6-29(7-5-27)25-46-20-14-40-12-18-44-19-13-40)24-28-8-10-30(11-9-28)34-38-35-33(36(39-34)41-15-21-45-22-16-41)42(26-37-35)32-3-1-2-17-47-32;1-27(2)28(3,4)35-29(34-27)25-11-9-23(10-12-25)20-26(31)19-22-5-7-24(8-6-22)21-33-18-15-30-13-16-32-17-14-30;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/h4-11,26,32H,1-3,12-25H2;5-12H,13-21H2,1-4H3;9-10H,1-8H2
InChIKeyRKFNUJBOMHYELC-UHFFFAOYSA-N
XLogP9.44
TPSA226.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.99
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
Sodium;bromomethylbenzene;4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;hydride;2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-morpholin-4-ylethanol;4-(2-morpholin-4-ylethoxymethyl)aniline;bis(1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one);4-[2-[(4-nitrophenyl)methoxy]ethyl]morpholine;4-(2-phenylmethoxyethyl)morpholine
CID 167579494
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-(7-Methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
CID 167543558
1-[4-(2-Morpholin-4-ylethoxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
CID 167657036

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc(CC(=O)Cc3ccc(COCCN4CCOCC4)cc3)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is RKFNUJBOMHYELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O5.C28H38BNO5.C14H18ClN5O2/c43-31(23-27-4-6-29(7-5-27)25-46-20-14-40-12-18-44-19-13-40)24-28-8-10-30(11-9-28)34-38-35-33(36(39-34)41-15-21-45-22-16-41)42(26-37-35)32-3-1-2-17-47-32;1-27(2)28(3,4)35-29(34-27)25-11-9-23(10-12-25)20-26(31)19-22-5-7-24(8-6-22)21-33-18-15-30-13-16-32-17-14-30;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/h4-11,26,32H,1-3,12-25H2;5-12H,13-21H2,1-4H3;9-10H,1-8H2.
What are the key properties of 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?
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 has a molecular weight of 1443.99 g/mol, XLogP of 9.44, 24 rotatable bonds, 0 hydrogen bond donors, and 24 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-(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 is sourced from PubChem (CID 167657035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).