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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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).