5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide

C18H23N9O3 — CID 118374505

IUPAC5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCC(=O)NO)cn1
InChIInChI=1S/C18H23N9O3/c19-17-20-9-12(10-21-17)14-15-16(24-18(23-14)26-5-7-30-8-6-26)27(11-22-15)4-2-1-3-13(28)25-29/h9-11,29H,1-8H2,(H,25,28)(H2,19,20,21)
InChIKeyAJOPPUMRIOOTRK-UHFFFAOYSA-N
MW413.44 g/mol
LogP0.38
Rot. Bonds7

About 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide

5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide (PubChem CID 118374505) has the molecular formula C18H23N9O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
PubChem CID118374505
Molecular FormulaC18H23N9O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCC(=O)NO)cn1
InChIInChI=1S/C18H23N9O3/c19-17-20-9-12(10-21-17)14-15-16(24-18(23-14)26-5-7-30-8-6-26)27(11-22-15)4-2-1-3-13(28)25-29/h9-11,29H,1-8H2,(H,25,28)(H2,19,20,21)
InChIKeyAJOPPUMRIOOTRK-UHFFFAOYSA-N
XLogP0.38
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide?
The IUPAC name of 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide (CID 118374505) is 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide.
What is the SMILES notation for 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide?
The canonical SMILES for 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCC(=O)NO)cn1.
What is the InChIKey of 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide?
The InChIKey is AJOPPUMRIOOTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O3/c19-17-20-9-12(10-21-17)14-15-16(24-18(23-14)26-5-7-30-8-6-26)27(11-22-15)4-2-1-3-13(28)25-29/h9-11,29H,1-8H2,(H,25,28)(H2,19,20,21).
What are the key properties of 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide?
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide has a molecular weight of 413.44 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide is sourced from PubChem (CID 118374505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).