4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide

C26H29N5O5 — CID 137136982

IUPAC4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4OC)ccc3OCC)nc12
InChIInChI=1S/C26H29N5O5/c1-5-7-19-22-23(31(3)29-19)26(33)28-24(27-22)18-13-15(8-11-20(18)36-6-2)12-16-9-10-17(25(32)30-34)14-21(16)35-4/h8-11,13-14,34H,5-7,12H2,1-4H3,(H,30,32)(H,27,28,33)
InChIKeyAJYPACHRWFLJSI-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.39
Rot. Bonds9

About 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide

4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide (PubChem CID 137136982) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide
PubChem CID137136982
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4OC)ccc3OCC)nc12
InChIInChI=1S/C26H29N5O5/c1-5-7-19-22-23(31(3)29-19)26(33)28-24(27-22)18-13-15(8-11-20(18)36-6-2)12-16-9-10-17(25(32)30-34)14-21(16)35-4/h8-11,13-14,34H,5-7,12H2,1-4H3,(H,30,32)(H,27,28,33)
InChIKeyAJYPACHRWFLJSI-UHFFFAOYSA-N
XLogP3.39
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

Gendenafil
CID 135559102
5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Acetildenafil
CID 135566112
Morpholinoacetildenafil
CID 135487662
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxybenzamide
CID 136645438
5-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135433645
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxybenzamide
CID 136286761
trans CM-414
CID 136299192
2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxyacetamide
CID 136645392
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohexane-1-carboxamide
CID 136645396
2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-en-1-yl]-N-hydroxyacetamide
CID 136645397
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-2-methoxybenzamide
CID 136645401

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide?
The IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide (CID 137136982) is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide.
What is the SMILES notation for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide?
The canonical SMILES for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4OC)ccc3OCC)nc12.
What is the InChIKey of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide?
The InChIKey is AJYPACHRWFLJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-5-7-19-22-23(31(3)29-19)26(33)28-24(27-22)18-13-15(8-11-20(18)36-6-2)12-16-9-10-17(25(32)30-34)14-21(16)35-4/h8-11,13-14,34H,5-7,12H2,1-4H3,(H,30,32)(H,27,28,33).
What are the key properties of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide?
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide has a molecular weight of 491.55 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 137136982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).