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

C17H21N9O3 — CID 118374530

IUPAC4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCC(=O)NO)cn1
InChIInChI=1S/C17H21N9O3/c18-16-19-8-11(9-20-16)13-14-15(23-17(22-13)25-4-6-29-7-5-25)26(10-21-14)3-1-2-12(27)24-28/h8-10,28H,1-7H2,(H,24,27)(H2,18,19,20)
InChIKeyMCKWUNRIELAJTF-UHFFFAOYSA-N
MW399.42 g/mol
LogP-0.01
Rot. Bonds6

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

4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide (PubChem CID 118374530) has the molecular formula C17H21N9O3 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide
PubChem CID118374530
Molecular FormulaC17H21N9O3
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCC(=O)NO)cn1
InChIInChI=1S/C17H21N9O3/c18-16-19-8-11(9-20-16)13-14-15(23-17(22-13)25-4-6-29-7-5-25)26(10-21-14)3-1-2-12(27)24-28/h8-10,28H,1-7H2,(H,24,27)(H2,18,19,20)
InChIKeyMCKWUNRIELAJTF-UHFFFAOYSA-N
XLogP-0.01
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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
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
1-(1-(2-ethoxyethyl)-3-methyl-7-(4-methylpyridin-2-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)piperidine-4-carboxamide
CID 46888707
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
7-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366970
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 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide?
The IUPAC name of 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide (CID 118374530) is 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide.
What is the SMILES notation for 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide?
The canonical SMILES for 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCC(=O)NO)cn1.
What is the InChIKey of 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide?
The InChIKey is MCKWUNRIELAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O3/c18-16-19-8-11(9-20-16)13-14-15(23-17(22-13)25-4-6-29-7-5-25)26(10-21-14)3-1-2-12(27)24-28/h8-10,28H,1-7H2,(H,24,27)(H2,18,19,20).
What are the key properties of 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide?
4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide has a molecular weight of 399.42 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxybutanamide is sourced from PubChem (CID 118374530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).