3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid

C29H31N5O3S — CID 118670208

About 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid

3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid (PubChem CID 118670208) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid.

Molecular Properties

• Compound Name: 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
• PubChem CID: 118670208
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid
• SMILES: O=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCC7(CC6)CNC7)CC5)cc4)cnc23)c1
• InChI: InChI=1S/C29H31N5O3S/c35-38(36)25-3-1-2-22(14-25)26-16-32-34-17-23(15-31-27(26)34)21-4-6-24(7-5-21)37-29(8-9-29)20-33-12-10-28(11-13-33)18-30-19-28/h1-7,14-17,30H,8-13,18-20H2,(H,35,36)
• InChIKey: NCJJYOFGIYRDMY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?

The IUPAC name of 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid (CID 118670208) is 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid.

What is the SMILES notation for 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?

The canonical SMILES for 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid is O=S(O)c1cccc(-c2cnn3cc(-c4ccc(OC5(CN6CCC7(CC6)CNC7)CC5)cc4)cnc23)c1.

What is the InChIKey of 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?

The InChIKey is NCJJYOFGIYRDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c35-38(36)25-3-1-2-22(14-25)26-16-32-34-17-23(15-31-27(26)34)21-4-6-24(7-5-21)37-29(8-9-29)20-33-12-10-28(11-13-33)18-30-19-28/h1-7,14-17,30H,8-13,18-20H2,(H,35,36).

What are the key properties of 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid?

3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid has a molecular weight of 529.67 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)cyclopropyl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfinic acid is sourced from PubChem (CID 118670208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).