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

C25H34N6O4 — CID 136985291

IUPAC3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(CCC(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C25H34N6O4/c1-4-6-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)35-5-2)31-13-11-16(12-14-31)7-10-21(32)29-34/h8-9,15-16,34H,4-7,10-14H2,1-3H3,(H,29,32)(H,26,27,33)
InChIKeyMLAVJWXMLJDXJL-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.18
Rot. Bonds9

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

3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide (PubChem CID 136985291) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide
PubChem CID136985291
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(CCC(=O)NO)CC4)ccc3OCC)nc12
InChIInChI=1S/C25H34N6O4/c1-4-6-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)35-5-2)31-13-11-16(12-14-31)7-10-21(32)29-34/h8-9,15-16,34H,4-7,10-14H2,1-3H3,(H,29,32)(H,26,27,33)
InChIKeyMLAVJWXMLJDXJL-UHFFFAOYSA-N
XLogP3.18
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.18
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'}

Analyze 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide with MolForge

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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 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide?
The IUPAC name of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide (CID 136985291) is 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide?
The canonical SMILES for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(CCC(=O)NO)CC4)ccc3OCC)nc12.
What is the InChIKey of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide?
The InChIKey is MLAVJWXMLJDXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-4-6-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(8-9-20(18)35-5-2)31-13-11-16(12-14-31)7-10-21(32)29-34/h8-9,15-16,34H,4-7,10-14H2,1-3H3,(H,29,32)(H,26,27,33).
What are the key properties of 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide?
3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide has a molecular weight of 482.59 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxypropanamide is sourced from PubChem (CID 136985291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).