[[(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

C18H24BrN7O2S — CID 175804918

About [[(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

[[(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 (PubChem CID 175804918) has the molecular formula C18H24BrN7O2S and a molecular weight of 482.41 g/mol. Its IUPAC name is [[(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.

Molecular Properties

• Compound Name: [[(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
• PubChem CID: 175804918
• Molecular Formula: C18H24BrN7O2S
• Molecular Weight: 482.41 g/mol
• Exact Mass: 481.09
• IUPAC Name: [[(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
• SMILES: CC(C)(C)[S+]([O-])N[C@@H]1COCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2
• InChI: InChI=1S/C18H24BrN7O2S/c1-17(2,3)29(27)25-12-9-28-10-18(12)4-6-26(7-5-18)16-21-11(8-20)13-14(19)23-24-15(13)22-16/h12,25H,4-7,9-10H2,1-3H3,(H,21,22,23,24)/t12-,29?/m1/s1
• InChIKey: RWBIHDLZHZWCRY-ICTCQJIBSA-N
• XLogP: 2.02
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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 [[(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?

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

What is the SMILES notation for [[(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?

The canonical SMILES for [[(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 is CC(C)(C)[S+]([O-])N[C@@H]1COCC12CCN(c1nc(C#N)c3c(Br)[nH]nc3n1)CC2.

What is the InChIKey of [[(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?

The InChIKey is RWBIHDLZHZWCRY-ICTCQJIBSA-N. The full InChI is InChI=1S/C18H24BrN7O2S/c1-17(2,3)29(27)25-12-9-28-10-18(12)4-6-26(7-5-18)16-21-11(8-20)13-14(19)23-24-15(13)22-16/h12,25H,4-7,9-10H2,1-3H3,(H,21,22,23,24)/t12-,29?/m1/s1.

What are the key properties of [[(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?

[[(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 has a molecular weight of 482.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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 is sourced from PubChem (CID 175804918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).