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

C20H22F2N6O — CID 138613459

IUPAC6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1c(N2CCC3(CC2)CCC(F)(F)C3)nc2n[nH]c(-c3ccncc3)c2c1=O
InChIInChI=1S/C20H22F2N6O/c1-27-17(29)14-15(13-2-8-23-9-3-13)25-26-16(14)24-18(27)28-10-6-19(7-11-28)4-5-20(21,22)12-19/h2-3,8-9H,4-7,10-12H2,1H3,(H,25,26)
InChIKeyLOOHDNDAWPSYES-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.12
Rot. Bonds2

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

6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138613459) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138613459
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1c(N2CCC3(CC2)CCC(F)(F)C3)nc2n[nH]c(-c3ccncc3)c2c1=O
InChIInChI=1S/C20H22F2N6O/c1-27-17(29)14-15(13-2-8-23-9-3-13)25-26-16(14)24-18(27)28-10-6-19(7-11-28)4-5-20(21,22)12-19/h2-3,8-9H,4-7,10-12H2,1H3,(H,25,26)
InChIKeyLOOHDNDAWPSYES-UHFFFAOYSA-N
XLogP3.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 44621189
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124147927
6-(4-Amino-4-methylpiperidin-1-yl)-3-(3-chloro-4-pyridinyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 168276911
6-(4-Amino-4-methylpiperidin-1-yl)-3-(2,3-dichloro-4-pyridinyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 168292427
N-[1-methyl-4-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]nicotinamide
CID 2812002
5-piperidin-1-yl-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)pentanamide
CID 57523384
6-(4-Amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)pyridin-3-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137215921
1-[4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 44251337
US10214509, Example 143
CID 122640574
N,N-dimethyl-5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide
CID 135985534
N-methyl-5-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-pyrrole-3-carboxamide
CID 136337837
2-[5-Methyl-4-(2-pyridin-3-ylpiperidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049207

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138613459) is 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1c(N2CCC3(CC2)CCC(F)(F)C3)nc2n[nH]c(-c3ccncc3)c2c1=O.
What is the InChIKey of 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is LOOHDNDAWPSYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-27-17(29)14-15(13-2-8-23-9-3-13)25-26-16(14)24-18(27)28-10-6-19(7-11-28)4-5-20(21,22)12-19/h2-3,8-9H,4-7,10-12H2,1H3,(H,25,26).
What are the key properties of 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 400.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138613459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).