6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C21H26F2N8O — CID 135222960

IUPAC6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1nc(N)ccc1-c1[nH]nc2nc(N3CCC4(CC3)CC(F)(F)CC4N)n(C)c(=O)c12
InChIInChI=1S/C21H26F2N8O/c1-11-12(3-4-14(25)26-11)16-15-17(29-28-16)27-19(30(2)18(15)32)31-7-5-20(6-8-31)10-21(22,23)9-13(20)24/h3-4,13H,5-10,24H2,1-2H3,(H2,25,26)(H,28,29)
InChIKeyJLWLVSCZOWTUQJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.95
Rot. Bonds2

About 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 135222960) has the molecular formula C21H26F2N8O and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID135222960
Molecular FormulaC21H26F2N8O
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1nc(N)ccc1-c1[nH]nc2nc(N3CCC4(CC3)CC(F)(F)CC4N)n(C)c(=O)c12
InChIInChI=1S/C21H26F2N8O/c1-11-12(3-4-14(25)26-11)16-15-17(29-28-16)27-19(30(2)18(15)32)31-7-5-20(6-8-31)10-21(22,23)9-13(20)24/h3-4,13H,5-10,24H2,1-2H3,(H2,25,26)(H,28,29)
InChIKeyJLWLVSCZOWTUQJ-UHFFFAOYSA-N
XLogP1.95
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 135222960) is 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1nc(N)ccc1-c1[nH]nc2nc(N3CCC4(CC3)CC(F)(F)CC4N)n(C)c(=O)c12.
What is the InChIKey of 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JLWLVSCZOWTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O/c1-11-12(3-4-14(25)26-11)16-15-17(29-28-16)27-19(30(2)18(15)32)31-7-5-20(6-8-31)10-21(22,23)9-13(20)24/h3-4,13H,5-10,24H2,1-2H3,(H2,25,26)(H,28,29).
What are the key properties of 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 444.49 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135222960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).