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

C82H85F3N16O10 — CID 167606580

IUPAC1-[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
SMILESO=C(Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1)Cc1ccc(CO)c(C(F)(F)F)c1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H36N6O4.C26H24F3N5O3.C25H25N5O3/c38-27(19-23-1-3-25(4-2-23)21-41-16-11-36-9-14-39-15-10-36)20-24-5-7-26(8-6-24)29-34-30-28(32-22-33-30)31(35-29)37-12-17-40-18-13-37;27-26(28,29)21-13-17(3-6-19(21)14-35)12-20(36)11-16-1-4-18(5-2-16)23-32-24-22(30-15-31-24)25(33-23)34-7-9-37-10-8-34;31-15-19-3-1-17(2-4-19)13-21(32)14-18-5-7-20(8-6-18)23-28-24-22(26-16-27-24)25(29-23)30-9-11-33-12-10-30/h1-8,22H,9-21H2,(H,32,33,34,35);1-6,13,15,35H,7-12,14H2,(H,30,31,32,33);1-8,16,31H,9-15H2,(H,26,27,28,29)
InChIKeyKLUJYVJMQTWLDU-UHFFFAOYSA-N
MW1511.68 g/mol
LogP9.48
Rot. Bonds25

About 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

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 (PubChem CID 167606580) has the molecular formula C82H85F3N16O10 and a molecular weight of 1511.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167606580
Molecular FormulaC82H85F3N16O10
Molecular Weight1511.68 g/mol
Exact Mass1510.66
IUPAC Name1-[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
SMILESO=C(Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1)Cc1ccc(CO)c(C(F)(F)F)c1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C31H36N6O4.C26H24F3N5O3.C25H25N5O3/c38-27(19-23-1-3-25(4-2-23)21-41-16-11-36-9-14-39-15-10-36)20-24-5-7-26(8-6-24)29-34-30-28(32-22-33-30)31(35-29)37-12-17-40-18-13-37;27-26(28,29)21-13-17(3-6-19(21)14-35)12-20(36)11-16-1-4-18(5-2-16)23-32-24-22(30-15-31-24)25(33-23)34-7-9-37-10-8-34;31-15-19-3-1-17(2-4-19)13-21(32)14-18-5-7-20(8-6-18)23-28-24-22(26-16-27-24)25(29-23)30-9-11-33-12-10-30/h1-8,22H,9-21H2,(H,32,33,34,35);1-6,13,15,35H,7-12,14H2,(H,30,31,32,33);1-8,16,31H,9-15H2,(H,26,27,28,29)
InChIKeyKLUJYVJMQTWLDU-UHFFFAOYSA-N
XLogP9.48
TPSA314.16 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.68
LogP ≤ 59.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 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)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
CID 167606581
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
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-7H-purin-2-yl)phenyl]propan-2-one
CID 167539002
1-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
CID 167606582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1)Cc1ccc(CO)c(C(F)(F)F)c1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.O=C(Cc1ccc(COCCN2CCOCC2)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 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?
The InChIKey is KLUJYVJMQTWLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4.C26H24F3N5O3.C25H25N5O3/c38-27(19-23-1-3-25(4-2-23)21-41-16-11-36-9-14-39-15-10-36)20-24-5-7-26(8-6-24)29-34-30-28(32-22-33-30)31(35-29)37-12-17-40-18-13-37;27-26(28,29)21-13-17(3-6-19(21)14-35)12-20(36)11-16-1-4-18(5-2-16)23-32-24-22(30-15-31-24)25(33-23)34-7-9-37-10-8-34;31-15-19-3-1-17(2-4-19)13-21(32)14-18-5-7-20(8-6-18)23-28-24-22(26-16-27-24)25(29-23)30-9-11-33-12-10-30/h1-8,22H,9-21H2,(H,32,33,34,35);1-6,13,15,35H,7-12,14H2,(H,30,31,32,33);1-8,16,31H,9-15H2,(H,26,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 1511.68 g/mol, XLogP of 9.48, 25 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167606580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).