[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium

C19H26BrN7OS — CID 175804936

IUPAC[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
InChIInChI=1S/C19H26BrN7OS/c1-18(2,3)29(28)26-13-5-4-6-19(13)7-9-27(10-8-19)17-22-12(11-21)14-15(20)24-25-16(14)23-17/h13,26H,4-10H2,1-3H3,(H,22,23,24,25)/t13-,29?/m1/s1
InChIKeyYBYINMUCTLUFLW-RNHBAAACSA-N
MW480.44 g/mol
LogP3.18
Rot. Bonds3

About [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium

[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175804936) has the molecular formula C19H26BrN7OS and a molecular weight of 480.44 g/mol. Its IUPAC name is [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID175804936
Molecular FormulaC19H26BrN7OS
Molecular Weight480.44 g/mol
Exact Mass479.11
IUPAC Name[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
InChIInChI=1S/C19H26BrN7OS/c1-18(2,3)29(28)26-13-5-4-6-19(13)7-9-27(10-8-19)17-22-12(11-21)14-15(20)24-25-16(14)23-17/h13,26H,4-10H2,1-3H3,(H,22,23,24,25)/t13-,29?/m1/s1
InChIKeyYBYINMUCTLUFLW-RNHBAAACSA-N
XLogP3.18
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium with MolForge

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Related Compounds

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
(R)-N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 156805642
6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805740
(R)-N-[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 166070650
(R)-N-[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 166070713
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-tert-butyl-4-methylpiperidin-4-yl]carbamic acid
CID 166652887
N-[(3S,4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 169316764
(R)-N-[(5S)-1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,7-dihydro-2H-cyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 172759964
[[(4S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium
CID 175804918
[[(5S)-1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,7-dihydro-2H-cyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-tert-butyl-oxidosulfanium
CID 175809981

Frequently Asked Questions

What is the IUPAC name of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium (CID 175804936) is [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2.
What is the InChIKey of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is YBYINMUCTLUFLW-RNHBAAACSA-N. The full InChI is InChI=1S/C19H26BrN7OS/c1-18(2,3)29(28)26-13-5-4-6-19(13)7-9-27(10-8-19)17-22-12(11-21)14-15(20)24-25-16(14)23-17/h13,26H,4-10H2,1-3H3,(H,22,23,24,25)/t13-,29?/m1/s1.
What are the key properties of [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium?
[[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 480.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4R)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azaspiro[4.5]decan-4-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175804936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).