ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide

C27H36N10O4 — CID 145172448

About ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide

ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 145172448) has the molecular formula C27H36N10O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
• PubChem CID: 145172448
• Molecular Formula: C27H36N10O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.29
• IUPAC Name: ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
• SMILES: CC.COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cn1
• InChI: InChI=1S/C25H30N10O4.C2H6/c1-15(2)35-18(14-33(3)25-27-12-17(13-28-25)24(36)32-37)29-20-22(34-7-9-39-10-8-34)30-21(31-23(20)35)16-5-6-19(38-4)26-11-16;1-2/h5-6,11-13,15,37H,7-10,14H2,1-4H3,(H,32,36);1-2H3
• InChIKey: QYQGIBFCYCPPKS-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 156.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	2.89
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 ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The IUPAC name of ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide (CID 145172448) is ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide is CC.COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cn1.

What is the InChIKey of ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

The InChIKey is QYQGIBFCYCPPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O4.C2H6/c1-15(2)35-18(14-33(3)25-27-12-17(13-28-25)24(36)32-37)29-20-22(34-7-9-39-10-8-34)30-21(31-23(20)35)16-5-6-19(38-4)26-11-16;1-2/h5-6,11-13,15,37H,7-10,14H2,1-4H3,(H,32,36);1-2H3.

What are the key properties of ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide?

ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 564.65 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 145172448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).