[[(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

C22H27BrN8OS — CID 175809981

About [[(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

[[(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 (PubChem CID 175809981) has the molecular formula C22H27BrN8OS and a molecular weight of 531.48 g/mol. Its IUPAC name is [[(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.

Molecular Properties

• Compound Name: [[(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
• PubChem CID: 175809981
• Molecular Formula: C22H27BrN8OS
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.12
• IUPAC Name: [[(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
• SMILES: CC(C)(C)[S+]([O-])N[C@@H]1C2=C(CC13CCNCC3)N(c1nc(C#N)c3c(Br)[nH]nc3n1)CC=C2
• InChI: 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
• InChIKey: LNWFJVPCZZVTBW-VAEGFVRCSA-N
• XLogP: 2.81
• TPSA: 128.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(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?

The IUPAC name of [[(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) is [[(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.

What is the SMILES notation for [[(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?

The canonical SMILES for [[(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 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 [[(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?

The InChIKey is LNWFJVPCZZVTBW-VAEGFVRCSA-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 [[(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?

[[(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 has a molecular weight of 531.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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 is sourced from PubChem (CID 175809981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).