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

C25H34N6O4 — CID 137289892

IUPAC3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide
SMILESCCOc1ccc(CC2CCN(CCC(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C25H34N6O4/c1-4-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(6-7-20(18)35-5-2)14-16-8-11-31(12-9-16)13-10-21(32)29-34/h6-7,15-16,34H,4-5,8-14H2,1-3H3,(H,29,32)(H,26,27,33)
InChIKeyCCVHSGSLBUVOTK-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.43
Rot. Bonds9

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

3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide (PubChem CID 137289892) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide
PubChem CID137289892
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide
SMILESCCOc1ccc(CC2CCN(CCC(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C25H34N6O4/c1-4-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(6-7-20(18)35-5-2)14-16-8-11-31(12-9-16)13-10-21(32)29-34/h6-7,15-16,34H,4-5,8-14H2,1-3H3,(H,29,32)(H,26,27,33)
InChIKeyCCVHSGSLBUVOTK-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide?
The IUPAC name of 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide (CID 137289892) is 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide?
The canonical SMILES for 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide is CCOc1ccc(CC2CCN(CCC(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide?
The InChIKey is CCVHSGSLBUVOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-4-19-22-23(30(3)28-19)25(33)27-24(26-22)18-15-17(6-7-20(18)35-5-2)14-16-8-11-31(12-9-16)13-10-21(32)29-34/h6-7,15-16,34H,4-5,8-14H2,1-3H3,(H,29,32)(H,26,27,33).
What are the key properties of 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide?
3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide has a molecular weight of 482.59 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypropanamide is sourced from PubChem (CID 137289892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).