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

C24H32N6O4 — CID 136645392

IUPAC2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxyacetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(CC(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C24H32N6O4/c1-4-6-18-21-22(29(3)27-18)24(32)26-23(25-21)17-14-16(7-8-19(17)34-5-2)30-11-9-15(10-12-30)13-20(31)28-33/h7-8,14-15,33H,4-6,9-13H2,1-3H3,(H,28,31)(H,25,26,32)
InChIKeyMNXOYOBTYVVLNG-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.79
Rot. Bonds8

About 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

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 (PubChem CID 136645392) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxyacetamide
PubChem CID136645392
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxyacetamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(CC(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C24H32N6O4/c1-4-6-18-21-22(29(3)27-18)24(32)26-23(25-21)17-14-16(7-8-19(17)34-5-2)30-11-9-15(10-12-30)13-20(31)28-33/h7-8,14-15,33H,4-6,9-13H2,1-3H3,(H,28,31)(H,25,26,32)
InChIKeyMNXOYOBTYVVLNG-UHFFFAOYSA-N
XLogP2.79
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sildenafil
CID 135398744
Desmethylsildenafil
CID 135455980
Gendenafil
CID 135559102
5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Lodenafil
CID 135452901
Acetildenafil
CID 135566112
Homosildenafil
CID 135565273
Morpholinoacetildenafil
CID 135487662
1-Ethyl-3-methyl-6-(5-nitro-2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135513951
N-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-acetamide
CID 135536802
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(CC(=O)NO)CC4)ccc3OCC)nc12.
What is the InChIKey of 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?
The InChIKey is MNXOYOBTYVVLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-4-6-18-21-22(29(3)27-18)24(32)26-23(25-21)17-14-16(7-8-19(17)34-5-2)30-11-9-15(10-12-30)13-20(31)28-33/h7-8,14-15,33H,4-6,9-13H2,1-3H3,(H,28,31)(H,25,26,32).
What are the key properties of 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?
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 has a molecular weight of 468.56 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).