[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol

C23H26N8O3 — CID 143924348

IUPAC[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol
SMILESCOC(O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H26N8O3/c1-33-21(32)16-4-2-15(3-5-16)6-7-31-14-27-19-18(17-12-25-22(24)26-13-17)28-23(29-20(19)31)30-8-10-34-11-9-30/h2-5,12-14,21,32H,6-11H2,1H3,(H2,24,25,26)
InChIKeyORCITQYDKZHYPU-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.58
Rot. Bonds7

About [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol

[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol (PubChem CID 143924348) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol.

Molecular Properties

Compound Name[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol
PubChem CID143924348
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol
SMILESCOC(O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C23H26N8O3/c1-33-21(32)16-4-2-15(3-5-16)6-7-31-14-27-19-18(17-12-25-22(24)26-13-17)28-23(29-20(19)31)30-8-10-34-11-9-30/h2-5,12-14,21,32H,6-11H2,1H3,(H2,24,25,26)
InChIKeyORCITQYDKZHYPU-UHFFFAOYSA-N
XLogP1.58
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 59588823
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
5-[2-morpholin-4-yl-9-(3-piperazin-2-ylpropyl)purin-6-yl]pyrimidin-2-amine
CID 67079929
1-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]phenyl]ethanol
CID 67221249
3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanamide
CID 90736300
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
3-[9-(2-hydroxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol
CID 44608912
5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine
CID 143785492
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255
3-[9-[2-(diethylamino)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25256551
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol?
The IUPAC name of [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol (CID 143924348) is [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol.
What is the SMILES notation for [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol?
The canonical SMILES for [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol is COC(O)c1ccc(CCn2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol?
The InChIKey is ORCITQYDKZHYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-33-21(32)16-4-2-15(3-5-16)6-7-31-14-27-19-18(17-12-25-22(24)26-13-17)28-23(29-20(19)31)30-8-10-34-11-9-30/h2-5,12-14,21,32H,6-11H2,1H3,(H2,24,25,26).
What are the key properties of [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol?
[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol has a molecular weight of 462.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol is sourced from PubChem (CID 143924348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).