6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H30N6O2 — CID 136745062

IUPAC6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOCCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1CC
InChIInChI=1S/C22H30N6O2/c1-3-17-15-26(10-11-27(17)12-13-30-4-2)16-20-24-21-19(22(29)25-20)14-23-28(21)18-8-6-5-7-9-18/h5-9,14,17H,3-4,10-13,15-16H2,1-2H3,(H,24,25,29)
InChIKeyCQRZSSBSENBGRP-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.04
Rot. Bonds8

About 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136745062) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136745062
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOCCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1CC
InChIInChI=1S/C22H30N6O2/c1-3-17-15-26(10-11-27(17)12-13-30-4-2)16-20-24-21-19(22(29)25-20)14-23-28(21)18-8-6-5-7-9-18/h5-9,14,17H,3-4,10-13,15-16H2,1-2H3,(H,24,25,29)
InChIKeyCQRZSSBSENBGRP-UHFFFAOYSA-N
XLogP2.04
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989463
6-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136741996
6-[[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136706522
1-phenyl-6-[(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137242950
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine
CID 95332993
6-[(7-methyl-1,4-thiazepan-4-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137210509
1-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-4-carbonitrile
CID 135965634
6-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136902461
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
6-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136743382
6-[(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989716
1-methyl-6-[(3-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136745062) is 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCOCCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1CC.
What is the InChIKey of 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CQRZSSBSENBGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-3-17-15-26(10-11-27(17)12-13-30-4-2)16-20-24-21-19(22(29)25-20)14-23-28(21)18-8-6-5-7-9-18/h5-9,14,17H,3-4,10-13,15-16H2,1-2H3,(H,24,25,29).
What are the key properties of 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136745062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).