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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Related Compounds

(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-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
(3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070555
(3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070882
(3-(6-morpholino-9-(1-(pyridin-2-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 25071518
(3-(9-(1-(2-fluorobenzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25071519
(3-(9-(1-(4-fluorobenzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25071520
[3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]methanol
CID 42635322
{3-[4-morpholin-4-yl-7-(pyrrolidin-1-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl}methanol
CID 42635504
(3-{7-[2-(dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)methanol
CID 44600809
(3-(3-(1-benzylpiperidin-4-yl)-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)methanol
CID 44818842

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).