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

C26H27N5O4 — CID 136985295

IUPAC(E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCOc1ccc(Cc2ccc(/C=C/C(=O)NO)cc2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C26H27N5O4/c1-4-20-23-24(31(3)29-20)26(33)28-25(27-23)19-15-18(10-12-21(19)35-5-2)14-17-8-6-16(7-9-17)11-13-22(32)30-34/h6-13,15,34H,4-5,14H2,1-3H3,(H,30,32)(H,27,28,33)/b13-11+
InChIKeyWAMOQJZIWYTENL-ACCUITESSA-N
MW473.53 g/mol
LogP3.39
Rot. Bonds8

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

(E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 136985295) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID136985295
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name(E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCOc1ccc(Cc2ccc(/C=C/C(=O)NO)cc2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C26H27N5O4/c1-4-20-23-24(31(3)29-20)26(33)28-25(27-23)19-15-18(10-12-21(19)35-5-2)14-17-8-6-16(7-9-17)11-13-22(32)30-34/h6-13,15,34H,4-5,14H2,1-3H3,(H,30,32)(H,27,28,33)/b13-11+
InChIKeyWAMOQJZIWYTENL-ACCUITESSA-N
XLogP3.39
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 136985295) is (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide is CCOc1ccc(Cc2ccc(/C=C/C(=O)NO)cc2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is WAMOQJZIWYTENL-ACCUITESSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-20-23-24(31(3)29-20)26(33)28-25(27-23)19-15-18(10-12-21(19)35-5-2)14-17-8-6-16(7-9-17)11-13-22(32)30-34/h6-13,15,34H,4-5,14H2,1-3H3,(H,30,32)(H,27,28,33)/b13-11+.
What are the key properties of (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 473.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 136985295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).