7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide

C20H27N9O3 — CID 118366970

IUPAC7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCCC(=O)NO)cn1
InChIInChI=1S/C20H27N9O3/c21-19-22-11-14(12-23-19)16-17-18(26-20(25-16)28-7-9-32-10-8-28)29(13-24-17)6-4-2-1-3-5-15(30)27-31/h11-13,31H,1-10H2,(H,27,30)(H2,21,22,23)
InChIKeyRWPSAJVRHXBADZ-UHFFFAOYSA-N
MW441.50 g/mol
LogP1.16
Rot. Bonds9

About 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide

7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (PubChem CID 118366970) has the molecular formula C20H27N9O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
PubChem CID118366970
Molecular FormulaC20H27N9O3
Molecular Weight441.50 g/mol
Exact Mass441.22
IUPAC Name7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCCC(=O)NO)cn1
InChIInChI=1S/C20H27N9O3/c21-19-22-11-14(12-23-19)16-17-18(26-20(25-16)28-7-9-32-10-8-28)29(13-24-17)6-4-2-1-3-5-15(30)27-31/h11-13,31H,1-10H2,(H,27,30)(H2,21,22,23)
InChIKeyRWPSAJVRHXBADZ-UHFFFAOYSA-N
XLogP1.16
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 51.16
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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Related Compounds

Vs-5584
CID 46912230
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366956
7-[2-(3-acetamidophenyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118374539
3-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374540
4-[9-[7-(Hydroxyamino)-7-oxoheptyl]-6-morpholin-4-ylpurin-2-yl]benzamide
CID 118374541
Purinostat
CID 122648367
N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
CID 122648403
2-[[2-[4-(dimethylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648555
N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
CID 122648565
N-hydroxy-2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-4-ylpurin-8-yl)methyl]amino]pyrimidine-5-carboxamide
CID 122648649
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
6-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
CID 118366992

Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide (CID 118366970) is 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCCCCC(=O)NO)cn1.
What is the InChIKey of 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
The InChIKey is RWPSAJVRHXBADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3/c21-19-22-11-14(12-23-19)16-17-18(26-20(25-16)28-7-9-32-10-8-28)29(13-24-17)6-4-2-1-3-5-15(30)27-31/h11-13,31H,1-10H2,(H,27,30)(H2,21,22,23).
What are the key properties of 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide?
7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide has a molecular weight of 441.50 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 118366970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).