(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

C22H23BrN8OS — CID 166058839

IUPAC(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
SMILESCC(C)(C)[S@@](=O)/N=C1\c2cccnc2CC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
InChIInChI=1S/C22H23BrN8OS/c1-21(2,3)33(32)30-17-13-5-4-8-25-14(13)11-22(17)6-9-31(10-7-22)20-26-15(12-24)16-18(23)28-29-19(16)27-20/h4-5,8H,6-7,9-11H2,1-3H3,(H,26,27,28,29)/b30-17+/t33-/m1/s1
InChIKeyUARXWCWLWJRQFD-PNUVFATHSA-N
MW527.45 g/mol
LogP3.48
Rot. Bonds2

About (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

(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 (PubChem CID 166058839) has the molecular formula C22H23BrN8OS and a molecular weight of 527.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166058839
Molecular FormulaC22H23BrN8OS
Molecular Weight527.45 g/mol
Exact Mass526.09
IUPAC Name(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
SMILESCC(C)(C)[S@@](=O)/N=C1\c2cccnc2CC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
InChIInChI=1S/C22H23BrN8OS/c1-21(2,3)33(32)30-17-13-5-4-8-25-14(13)11-22(17)6-9-31(10-7-22)20-26-15(12-24)16-18(23)28-29-19(16)27-20/h4-5,8H,6-7,9-11H2,1-3H3,(H,26,27,28,29)/b30-17+/t33-/m1/s1
InChIKeyUARXWCWLWJRQFD-PNUVFATHSA-N
XLogP3.48
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070735
(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
CID 155612803
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
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamic acid
CID 166652870
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
6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-3-pyridinyl]-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166058838
[1-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-ethylpiperidin-4-yl] N-tert-butylcarbamate
CID 166652913
(R)-N-[1'-(8-bromoimidazo[1,2-c]pyrimidin-5-yl)spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
CID 152808917
(R)-N-[(5S)-1'-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 162434355
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805770
1-(2-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318434
tert-butyl N-[1-(4-cyano-3-iodo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-phenylpiperidin-4-yl]carbamate
CID 166070588

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[S@@](=O)/N=C1\c2cccnc2CC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2.
What is the InChIKey of (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?
The InChIKey is UARXWCWLWJRQFD-PNUVFATHSA-N. The full InChI is InChI=1S/C22H23BrN8OS/c1-21(2,3)33(32)30-17-13-5-4-8-25-14(13)11-22(17)6-9-31(10-7-22)20-26-15(12-24)16-18(23)28-29-19(16)27-20/h4-5,8H,6-7,9-11H2,1-3H3,(H,26,27,28,29)/b30-17+/t33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166058839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).