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

C21H26N8O2 — CID 156525217

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5cn(C)cn5)c4c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C21H26N8O2/c1-13-17(22)21(11-31-13)6-8-29(9-7-21)20-24-18-16(19(30)28(20)3)15(25-26-18)5-4-14-10-27(2)12-23-14/h10,12-13,17H,6-9,11,22H2,1-3H3,(H,25,26)/t13-,17+/m0/s1
InChIKeyLRGLRFFEFUXVFM-SUMWQHHRSA-N
MW422.49 g/mol
LogP0.12
Rot. Bonds1

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

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156525217) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156525217
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5cn(C)cn5)c4c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C21H26N8O2/c1-13-17(22)21(11-31-13)6-8-29(9-7-21)20-24-18-16(19(30)28(20)3)15(25-26-18)5-4-14-10-27(2)12-23-14/h10,12-13,17H,6-9,11,22H2,1-3H3,(H,25,26)/t13-,17+/m0/s1
InChIKeyLRGLRFFEFUXVFM-SUMWQHHRSA-N
XLogP0.12
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156525217) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#Cc5cn(C)cn5)c4c(=O)n3C)CC2)[C@@H]1N.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is LRGLRFFEFUXVFM-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-13-17(22)21(11-31-13)6-8-29(9-7-21)20-24-18-16(19(30)28(20)3)15(25-26-18)5-4-14-10-27(2)12-23-14/h10,12-13,17H,6-9,11,22H2,1-3H3,(H,25,26)/t13-,17+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 422.49 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156525217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).