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

C25H25N5O3 — CID 167539002

IUPAC1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C25H25N5O3/c31-15-19-3-1-17(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/h1-8,16,31H,9-15H2,(H,26,27,28,29)
InChIKeyOPMQRWVQWZOPHA-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.70
Rot. Bonds7

About 1-[4-(hydroxymethyl)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 (PubChem CID 167539002) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)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
PubChem CID167539002
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C25H25N5O3/c31-15-19-3-1-17(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/h1-8,16,31H,9-15H2,(H,26,27,28,29)
InChIKeyOPMQRWVQWZOPHA-UHFFFAOYSA-N
XLogP2.70
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(6-morpholino-9H-purin-2-yl)phenol
CID 16049458
2-(6-morpholino-9H-purin-2-yl)phenol
CID 135955185
(4-(6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25069592
(3-(6-morpholino-9-(piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 25070551
{3-[4-morpholin-4-yl-7-(pyrrolidin-1-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl}methanol
CID 42635504
[3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol
CID 46885624
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
2,6,9-Trisubstituted purine deriv. 12
CID 6538917
[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-[[(2S,6R)-2-(hydroxymethyl)-6-[6-(2-methylpropylamino)purin-9-yl]morpholin-4-yl]methyl]benzoic acid
CID 49795668

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?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one (CID 167539002) is 1-[4-(hydroxymethyl)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?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one is O=C(Cc1ccc(CO)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?
The InChIKey is OPMQRWVQWZOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-15-19-3-1-17(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/h1-8,16,31H,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)phenyl]-3-[4-(6-morpholin-4-yl-7H-purin-2-yl)phenyl]propan-2-one has a molecular weight of 443.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 167539002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).