1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one

C26H24F3N5O3 — CID 167606581

IUPAC1-[4-(hydroxymethyl)-3-(trifluoromethyl)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
InChIInChI=1S/C26H24F3N5O3/c27-26(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/h1-6,13,15,35H,7-12,14H2,(H,30,31,32,33)
InChIKeyUUGGDQNZUVLYMU-UHFFFAOYSA-N
MW511.50 g/mol
LogP3.72
Rot. Bonds7

About 1-[4-(hydroxymethyl)-3-(trifluoromethyl)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 (PubChem CID 167606581) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
PubChem CID167606581
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name1-[4-(hydroxymethyl)-3-(trifluoromethyl)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
InChIInChI=1S/C26H24F3N5O3/c27-26(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/h1-6,13,15,35H,7-12,14H2,(H,30,31,32,33)
InChIKeyUUGGDQNZUVLYMU-UHFFFAOYSA-N
XLogP3.72
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-(6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25069592
N-hydroxy-7-(2-(3-(hydroxymethyl)phenyl)-6-morpholino-9H-purin-9-yl)heptanamide
CID 118366969
N-hydroxy-7-[2-[4-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118374522
[3-[2,6-bis[(3R)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-4-fluorophenyl]methanol
CID 60148816
[3-(2,6-dimorpholin-4-yl-7H-purin-8-yl)phenyl]methanol
CID 60148891
[4-[6-[methyl(oxan-2-ylmethyl)amino]-7H-purin-8-yl]phenyl]methanol
CID 171513292
[4-[6-[(1-benzylpiperidin-4-yl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol
CID 171513308
[4-[6-[methyl-[(2-methylphenyl)methyl]amino]-7H-purin-8-yl]phenyl]methanol
CID 171513309
[4-[6-[(2-fluorophenyl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol
CID 171513315
[4-[6-[methyl(oxan-4-ylmethyl)amino]-7H-purin-8-yl]phenyl]methanol
CID 171513336
[4-[6-[(3-fluorophenyl)methyl-methylamino]-7H-purin-8-yl]phenyl]methanol
CID 171513374
[4-[6-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-7H-purin-8-yl]phenyl]methanol
CID 171513381

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one (CID 167606581) is 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-3-(trifluoromethyl)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.
What is the InChIKey of 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one?
The InChIKey is UUGGDQNZUVLYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c27-26(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/h1-6,13,15,35H,7-12,14H2,(H,30,31,32,33).
What are the key properties of 1-[4-(hydroxymethyl)-3-(trifluoromethyl)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 has a molecular weight of 511.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167606581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).