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

C24H27FN6O3 — CID 156525190

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(C#Cc2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1F
InChIInChI=1S/C24H27FN6O3/c1-14-20(26)24(13-34-14)9-11-31(12-10-24)23-27-21-18(22(32)30(23)2)16(28-29-21)8-7-15-5-4-6-17(33-3)19(15)25/h4-6,14,20H,9-13,26H2,1-3H3,(H,28,29)/t14-,20+/m0/s1
InChIKeyJMZILFOLSZWVSA-VBKZILBWSA-N
MW466.52 g/mol
LogP1.54
Rot. Bonds2

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

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156525190) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-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]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156525190
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(C#Cc2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1F
InChIInChI=1S/C24H27FN6O3/c1-14-20(26)24(13-34-14)9-11-31(12-10-24)23-27-21-18(22(32)30(23)2)16(28-29-21)8-7-15-5-4-6-17(33-3)19(15)25/h4-6,14,20H,9-13,26H2,1-3H3,(H,28,29)/t14-,20+/m0/s1
InChIKeyJMZILFOLSZWVSA-VBKZILBWSA-N
XLogP1.54
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-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]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156525190) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-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]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-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]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is COc1cccc(C#Cc2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)c1F.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JMZILFOLSZWVSA-VBKZILBWSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-14-20(26)24(13-34-14)9-11-31(12-10-24)23-27-21-18(22(32)30(23)2)16(28-29-21)8-7-15-5-4-6-17(33-3)19(15)25/h4-6,14,20H,9-13,26H2,1-3H3,(H,28,29)/t14-,20+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 466.52 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-[2-(2-fluoro-3-methoxyphenyl)ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156525190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).