3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C15H17BrN6O — CID 166660857

IUPAC3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESC[C@H]1CC2(CCN(c3nc(C#N)c4c(Br)[nH]nc4n3)CC2)CO1
InChIInChI=1S/C15H17BrN6O/c1-9-6-15(8-23-9)2-4-22(5-3-15)14-18-10(7-17)11-12(16)20-21-13(11)19-14/h9H,2-6,8H2,1H3,(H,18,19,20,21)/t9-/m0/s1
InChIKeyAZTWRUUKKLAZFG-VIFPVBQESA-N
MW377.25 g/mol
LogP2.38
Rot. Bonds1

About 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166660857) has the molecular formula C15H17BrN6O and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166660857
Molecular FormulaC15H17BrN6O
Molecular Weight377.25 g/mol
Exact Mass376.06
IUPAC Name3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESC[C@H]1CC2(CCN(c3nc(C#N)c4c(Br)[nH]nc4n3)CC2)CO1
InChIInChI=1S/C15H17BrN6O/c1-9-6-15(8-23-9)2-4-22(5-3-15)14-18-10(7-17)11-12(16)20-21-13(11)19-14/h9H,2-6,8H2,1H3,(H,18,19,20,21)/t9-/m0/s1
InChIKeyAZTWRUUKKLAZFG-VIFPVBQESA-N
XLogP2.38
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
CID 166652870
6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070735
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
CID 166652913
N-[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-(methylsulfonylmethyl)piperidin-4-yl]-2-methylpropane-2-sulfinamide
CID 156805620
(NZ,R)-N-[1'-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-5-ylidene]-2-methylpropane-2-sulfinamide
CID 166058839
[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 175804961
6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070671
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-5-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 156524937
(3S)-8-[12-[2-(2-chloro-6-fluorophenyl)ethynyl]-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]decane
CID 156524961
3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile
CID 155323393
(3S)-8-[12-[2-[3-(cyclopropylmethoxy)-2-fluorophenyl]ethynyl]-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]decane
CID 156525116
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166660857) is 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is C[C@H]1CC2(CCN(c3nc(C#N)c4c(Br)[nH]nc4n3)CC2)CO1.
What is the InChIKey of 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is AZTWRUUKKLAZFG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17BrN6O/c1-9-6-15(8-23-9)2-4-22(5-3-15)14-18-10(7-17)11-12(16)20-21-13(11)19-14/h9H,2-6,8H2,1H3,(H,18,19,20,21)/t9-/m0/s1.
What are the key properties of 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 377.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166660857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).