1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone

C23H28N6O3 — CID 25070552

IUPAC1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIInChI=1S/C23H28N6O3/c1-16(31)27-7-5-19(6-8-27)29-15-24-20-22(28-9-11-32-12-10-28)25-21(26-23(20)29)18-4-2-3-17(13-18)14-30/h2-4,13,15,19,30H,5-12,14H2,1H3
InChIKeyUVWTVDFYOPDZJA-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone

1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone (PubChem CID 25070552) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone
PubChem CID25070552
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIInChI=1S/C23H28N6O3/c1-16(31)27-7-5-19(6-8-27)29-15-24-20-22(28-9-11-32-12-10-28)25-21(26-23(20)29)18-4-2-3-17(13-18)14-30/h2-4,13,15,19,30H,5-12,14H2,1H3
InChIKeyUVWTVDFYOPDZJA-UHFFFAOYSA-N
XLogP2.01
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone (CID 25070552) is 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1.
What is the InChIKey of 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone?
The InChIKey is UVWTVDFYOPDZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16(31)27-7-5-19(6-8-27)29-15-24-20-22(28-9-11-32-12-10-28)25-21(26-23(20)29)18-4-2-3-17(13-18)14-30/h2-4,13,15,19,30H,5-12,14H2,1H3.
What are the key properties of 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone?
1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone has a molecular weight of 436.52 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25070552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).