2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C25H27N9O5 — CID 122648357

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 122648357) has the molecular formula C25H27N9O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 122648357
• Molecular Formula: C25H27N9O5
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCCO4)nc2n1C)c1ncc(C(=O)NO)cn1
• InChI: InChI=1S/C25H27N9O5/c1-32(25-26-12-16(13-27-25)24(35)31-36)14-19-28-20-22(33(19)2)29-21(30-23(20)34-5-7-37-8-6-34)15-3-4-17-18(11-15)39-10-9-38-17/h3-4,11-13,36H,5-10,14H2,1-2H3,(H,31,35)
• InChIKey: KLXMVDMUAPOTLA-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 152.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 122648357) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCCO4)nc2n1C)c1ncc(C(=O)NO)cn1.

What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is KLXMVDMUAPOTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O5/c1-32(25-26-12-16(13-27-25)24(35)31-36)14-19-28-20-22(33(19)2)29-21(30-23(20)34-5-7-37-8-6-34)15-3-4-17-18(11-15)39-10-9-38-17/h3-4,11-13,36H,5-10,14H2,1-2H3,(H,31,35).

What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 122648357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).