(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

C22H27BrN8OS — CID 172759964

IUPAC(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
SMILESCC(C)(C)[S@@](=O)N[C@@H]1C2=C(CC13CCNCC3)N(c1nc(C#N)c3c(Br)[nH]nc3n1)CC=C2
InChIInChI=1S/C22H27BrN8OS/c1-21(2,3)33(32)30-17-13-5-4-10-31(15(13)11-22(17)6-8-25-9-7-22)20-26-14(12-24)16-18(23)28-29-19(16)27-20/h4-5,17,25,30H,6-11H2,1-3H3,(H,26,27,28,29)/t17-,33-/m1/s1
InChIKeyLNWFJVPCZZVTBW-UAIZEJDJSA-N
MW531.48 g/mol
LogP2.81
Rot. Bonds3

About (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

(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 (PubChem CID 172759964) has the molecular formula C22H27BrN8OS and a molecular weight of 531.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172759964
Molecular FormulaC22H27BrN8OS
Molecular Weight531.48 g/mol
Exact Mass530.12
IUPAC Name(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
SMILESCC(C)(C)[S@@](=O)N[C@@H]1C2=C(CC13CCNCC3)N(c1nc(C#N)c3c(Br)[nH]nc3n1)CC=C2
InChIInChI=1S/C22H27BrN8OS/c1-21(2,3)33(32)30-17-13-5-4-10-31(15(13)11-22(17)6-8-25-9-7-22)20-26-14(12-24)16-18(23)28-29-19(16)27-20/h4-5,17,25,30H,6-11H2,1-3H3,(H,26,27,28,29)/t17-,33-/m1/s1
InChIKeyLNWFJVPCZZVTBW-UAIZEJDJSA-N
XLogP2.81
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[S@@](=O)N[C@@H]1C2=C(CC13CCNCC3)N(c1nc(C#N)c3c(Br)[nH]nc3n1)CC=C2.
What is the InChIKey of (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?
The InChIKey is LNWFJVPCZZVTBW-UAIZEJDJSA-N. The full InChI is InChI=1S/C22H27BrN8OS/c1-21(2,3)33(32)30-17-13-5-4-10-31(15(13)11-22(17)6-8-25-9-7-22)20-26-14(12-24)16-18(23)28-29-19(16)27-20/h4-5,17,25,30H,6-11H2,1-3H3,(H,26,27,28,29)/t17-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172759964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).