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

C26H30N8O5 — CID 137300710

IUPAC2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCOc1ccc(OC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C26H30N8O5/c1-4-19-21-22(33(3)31-19)25(36)30-23(29-21)18-12-17(6-7-20(18)38-5-2)39-16-8-10-34(11-9-16)26-27-13-15(14-28-26)24(35)32-37/h6-7,12-14,16,37H,4-5,8-11H2,1-3H3,(H,32,35)(H,29,30,36)
InChIKeyGDXUQGMYOAPPJF-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.24
Rot. Bonds8

About 2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 137300710) has the molecular formula C26H30N8O5 and a molecular weight of 534.58 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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID137300710
Molecular FormulaC26H30N8O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Name2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCCOc1ccc(OC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C26H30N8O5/c1-4-19-21-22(33(3)31-19)25(36)30-23(29-21)18-12-17(6-7-20(18)38-5-2)39-16-8-10-34(11-9-16)26-27-13-15(14-28-26)24(35)32-37/h6-7,12-14,16,37H,4-5,8-11H2,1-3H3,(H,32,35)(H,29,30,36)
InChIKeyGDXUQGMYOAPPJF-UHFFFAOYSA-N
XLogP2.24
TPSA160.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 52.24
H-Bond Donors ≤ 53
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 2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 137300710) is 2-[4-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenoxy]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)phenoxy]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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is CCOc1ccc(OC2CCN(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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is GDXUQGMYOAPPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O5/c1-4-19-21-22(33(3)31-19)25(36)30-23(29-21)18-12-17(6-7-20(18)38-5-2)39-16-8-10-34(11-9-16)26-27-13-15(14-28-26)24(35)32-37/h6-7,12-14,16,37H,4-5,8-11H2,1-3H3,(H,32,35)(H,29,30,36).
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)phenoxy]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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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)phenoxy]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 137300710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).