N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide

C24H27N9O3 — CID 122648565

IUPACN-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
SMILESCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIInChI=1S/C24H27N9O3/c1-15-4-6-16(7-5-15)20-28-21-19(22(29-20)33-8-10-36-11-9-33)27-18(32(21)3)14-31(2)24-25-12-17(13-26-24)23(34)30-35/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
InChIKeyCKXSDEMMIISHPY-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.72
Rot. Bonds6

About N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide

N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide (PubChem CID 122648565) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
PubChem CID122648565
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC NameN-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide
SMILESCc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIInChI=1S/C24H27N9O3/c1-15-4-6-16(7-5-15)20-28-21-19(22(29-20)33-8-10-36-11-9-33)27-18(32(21)3)14-31(2)24-25-12-17(13-26-24)23(34)30-35/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34)
InChIKeyCKXSDEMMIISHPY-UHFFFAOYSA-N
XLogP1.72
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide (CID 122648565) is N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide is Cc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1.
What is the InChIKey of N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
The InChIKey is CKXSDEMMIISHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-15-4-6-16(7-5-15)20-28-21-19(22(29-20)33-8-10-36-11-9-33)27-18(32(21)3)14-31(2)24-25-12-17(13-26-24)23(34)30-35/h4-7,12-13,35H,8-11,14H2,1-3H3,(H,30,34).
What are the key properties of N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide?
N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[methyl-[[9-methyl-2-(4-methylphenyl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122648565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).