7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide

C21H28N8O3 — CID 118366956

IUPAC7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESNc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIInChI=1S/C21H28N8O3/c22-16-7-6-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)29(14-24-18)8-4-2-1-3-5-17(30)27-31/h6-7,13-14,31H,1-5,8-12H2,(H2,22,23)(H,27,30)
InChIKeyIXTBKGBJNGTKQS-UHFFFAOYSA-N
MW440.51 g/mol
LogP1.76
Rot. Bonds9

About 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide

7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (PubChem CID 118366956) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
PubChem CID118366956
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESNc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIInChI=1S/C21H28N8O3/c22-16-7-6-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)29(14-24-18)8-4-2-1-3-5-17(30)27-31/h6-7,13-14,31H,1-5,8-12H2,(H2,22,23)(H,27,30)
InChIKeyIXTBKGBJNGTKQS-UHFFFAOYSA-N
XLogP1.76
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

Vs-5584
CID 46912230
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-3-carboxamide
CID 11496164
1-[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-4-ylurea
CID 44187604
1-[4-(3-Ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-5-yl)phenyl]-3-pyridin-3-ylurea
CID 44187783
1-(4-(3-cyclopropyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(pyridin-4-yl)urea
CID 44188840
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-4-yl-urea
CID 44188842
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-3-yl-urea
CID 44188843
1-(4-(3-cyclopropyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44819199
1-(1-(2-ethoxyethyl)-3-ethyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-4-carboxamide
CID 46888708
7-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]-N-hydroxyheptanamide
CID 118374514
7-[2-(3-acetamidophenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118374539

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (CID 118366956) is 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1.
What is the InChIKey of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The InChIKey is IXTBKGBJNGTKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3/c22-16-7-6-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)29(14-24-18)8-4-2-1-3-5-17(30)27-31/h6-7,13-14,31H,1-5,8-12H2,(H2,22,23)(H,27,30).
What are the key properties of 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide has a molecular weight of 440.51 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 118366956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).