2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C25H29N9O3 — CID 122648571

IUPAC2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIInChI=1S/C25H29N9O3/c1-4-16-5-7-17(8-6-16)21-29-22-20(23(30-21)34-9-11-37-12-10-34)28-19(33(22)3)15-32(2)25-26-13-18(14-27-25)24(35)31-36/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35)
InChIKeyILMBVTBLVLZLAE-UHFFFAOYSA-N
MW503.57 g/mol
LogP1.97
Rot. Bonds7

About 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648571) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID122648571
Molecular FormulaC25H29N9O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIInChI=1S/C25H29N9O3/c1-4-16-5-7-17(8-6-16)21-29-22-20(23(30-21)34-9-11-37-12-10-34)28-19(33(22)3)15-32(2)25-26-13-18(14-27-25)24(35)31-36/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35)
InChIKeyILMBVTBLVLZLAE-UHFFFAOYSA-N
XLogP1.97
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-N-hydroxyheptanamide
CID 118366956
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
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648344
N-hydroxy-2-[[2-(3-hydroxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648346
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-methylsulfonylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
CID 122648559
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648571) is 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is ILMBVTBLVLZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-4-16-5-7-17(8-6-16)21-29-22-20(23(30-21)34-9-11-37-12-10-34)28-19(33(22)3)15-32(2)25-26-13-18(14-27-25)24(35)31-36/h5-8,13-14,36H,4,9-12,15H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).