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

C21H25ClN6O3 — CID 138593652

IUPAC6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)COCC5N)n(C)c(=O)c23)c1Cl
InChIInChI=1S/C21H25ClN6O3/c1-27-19(29)15-17(12-4-3-5-13(30-2)16(12)22)25-26-18(15)24-20(27)28-8-6-21(7-9-28)11-31-10-14(21)23/h3-5,14H,6-11,23H2,1-2H3,(H,25,26)
InChIKeyWHWXESXLBKPIJE-UHFFFAOYSA-N
MW444.92 g/mol
LogP1.93
Rot. Bonds3

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

6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138593652) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138593652
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)COCC5N)n(C)c(=O)c23)c1Cl
InChIInChI=1S/C21H25ClN6O3/c1-27-19(29)15-17(12-4-3-5-13(30-2)16(12)22)25-26-18(15)24-20(27)28-8-6-21(7-9-28)11-31-10-14(21)23/h3-5,14H,6-11,23H2,1-2H3,(H,25,26)
InChIKeyWHWXESXLBKPIJE-UHFFFAOYSA-N
XLogP1.93
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146537648
6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070734
3-(4-chloro-2-methylindazol-5-yl)-6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307669
6-amino-2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 155002547
(3S,4S)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155433848
2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-4-fluoroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307604
2-[[4-[6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-2-pyridinyl]oxy]propane-1,3-diol
CID 166788356
(3R,4R)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-8-azaspiro[4.5]decan-4-amine
CID 155447901
2-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-ethyl-7-fluoroindazol-6-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307617
6-[(3R,4S)-4-amino-3-fluoropiperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307656
6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 135230949
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138593652) is 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is COc1cccc(-c2[nH]nc3nc(N4CCC5(CC4)COCC5N)n(C)c(=O)c23)c1Cl.
What is the InChIKey of 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is WHWXESXLBKPIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-27-19(29)15-17(12-4-3-5-13(30-2)16(12)22)25-26-18(15)24-20(27)28-8-6-21(7-9-28)11-31-10-14(21)23/h3-5,14H,6-11,23H2,1-2H3,(H,25,26).
What are the key properties of 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 444.92 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(2-chloro-3-methoxyphenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138593652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).