2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C24H32N12O3 — CID 122648342

About 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648342) has the molecular formula C24H32N12O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 122648342
• Molecular Formula: C24H32N12O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(C)CCn1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
• InChI: InChI=1S/C24H32N12O3/c1-32(2)5-6-36-14-17(13-27-36)20-29-21-19(22(30-20)35-7-9-39-10-8-35)28-18(34(21)4)15-33(3)24-25-11-16(12-26-24)23(37)31-38/h11-14,38H,5-10,15H2,1-4H3,(H,31,37)
• InChIKey: GAOUSKOEJQWNGF-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 155.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648342) is 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(C)CCn1cc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1.

What is the InChIKey of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is GAOUSKOEJQWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N12O3/c1-32(2)5-6-36-14-17(13-27-36)20-29-21-19(22(30-20)35-7-9-39-10-8-35)28-18(34(21)4)15-33(3)24-25-11-16(12-26-24)23(37)31-38/h11-14,38H,5-10,15H2,1-4H3,(H,31,37).

What are the key properties of 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).