2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C27H32N8O4 — CID 137289866

About 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 137289866) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• PubChem CID: 137289866
• Molecular Formula: C27H32N8O4
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.25
• IUPAC Name: 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
• SMILES: CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C27H32N8O4/c1-4-20-22-23(34(3)32-20)26(37)31-24(30-22)19-13-17(6-7-21(19)39-5-2)12-16-8-10-35(11-9-16)27-28-14-18(15-29-27)25(36)33-38/h6-7,13-16,38H,4-5,8-12H2,1-3H3,(H,33,36)(H,30,31,37)
• InChIKey: VLMYLGPYYNFPET-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 151.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 137289866) is 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CCOc1ccc(CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

The InChIKey is VLMYLGPYYNFPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-4-20-22-23(34(3)32-20)26(37)31-24(30-22)19-13-17(6-7-21(19)39-5-2)12-16-8-10-35(11-9-16)27-28-14-18(15-29-27)25(36)33-38/h6-7,13-16,38H,4-5,8-12H2,1-3H3,(H,33,36)(H,30,31,37).

What are the key properties of 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?

2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 137289866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).