2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide

C26H29N5O4 — CID 136985286

IUPAC2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIInChI=1S/C26H29N5O4/c1-4-6-20-23-24(31(3)29-20)26(33)28-25(27-23)19-14-18(11-12-21(19)35-5-2)13-16-7-9-17(10-8-16)15-22(32)30-34/h7-12,14,34H,4-6,13,15H2,1-3H3,(H,30,32)(H,27,28,33)
InChIKeyAFVWNFJXGSIJSF-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.31
Rot. Bonds9

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

2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide (PubChem CID 136985286) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide
PubChem CID136985286
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(CC(=O)NO)cc4)ccc3OCC)nc12
InChIInChI=1S/C26H29N5O4/c1-4-6-20-23-24(31(3)29-20)26(33)28-25(27-23)19-14-18(11-12-21(19)35-5-2)13-16-7-9-17(10-8-16)15-22(32)30-34/h7-12,14,34H,4-6,13,15H2,1-3H3,(H,30,32)(H,27,28,33)
InChIKeyAFVWNFJXGSIJSF-UHFFFAOYSA-N
XLogP3.31
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
CID 135447056
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
(E)-3-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]phenyl]-N-hydroxyprop-2-enamide
CID 136645457
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-N-hydroxypropanamide
CID 136985288
N-[4-({[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}amino)phenyl]acetamide
CID 135522526
5-(2-ethoxyphenyl)-1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135433645
5-(2-(benzyloxy)benzyl)-3-isopropyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 135721222
5-(2-Ethoxyphenyl)-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135740146

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide?
The IUPAC name of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide (CID 136985286) is 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(CC(=O)NO)cc4)ccc3OCC)nc12.
What is the InChIKey of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide?
The InChIKey is AFVWNFJXGSIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-6-20-23-24(31(3)29-20)26(33)28-25(27-23)19-14-18(11-12-21(19)35-5-2)13-16-7-9-17(10-8-16)15-22(32)30-34/h7-12,14,34H,4-6,13,15H2,1-3H3,(H,30,32)(H,27,28,33).
What are the key properties of 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide?
2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide has a molecular weight of 475.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide is sourced from PubChem (CID 136985286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).