5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H23N7O2 — CID 156525169

IUPAC5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1ccc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)n1
InChIInChI=1S/C20H23N7O2/c1-25-9-5-14(24-25)3-4-15-16-17(23-22-15)21-19(26(2)18(16)28)27-10-6-20(7-11-27)8-12-29-13-20/h5,9H,6-8,10-13H2,1-2H3,(H,22,23)
InChIKeyPJJNXVSXJYCMLI-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.80
Rot. Bonds1

About 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156525169) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156525169
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1ccc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)n1
InChIInChI=1S/C20H23N7O2/c1-25-9-5-14(24-25)3-4-15-16-17(23-22-15)21-19(26(2)18(16)28)27-10-6-20(7-11-27)8-12-29-13-20/h5,9H,6-8,10-13H2,1-2H3,(H,22,23)
InChIKeyPJJNXVSXJYCMLI-UHFFFAOYSA-N
XLogP0.80
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156525169) is 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1ccc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)n1.
What is the InChIKey of 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PJJNXVSXJYCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-25-9-5-14(24-25)3-4-15-16-17(23-22-15)21-19(26(2)18(16)28)27-10-6-20(7-11-27)8-12-29-13-20/h5,9H,6-8,10-13H2,1-2H3,(H,22,23).
What are the key properties of 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(1-methylpyrazol-3-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156525169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).