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

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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).