4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate

C31H29N4O4S- — CID 130214312

About 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate

4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (PubChem CID 130214312) has the molecular formula C31H29N4O4S- and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.

Molecular Properties

• Compound Name: 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
• PubChem CID: 130214312
• Molecular Formula: C31H29N4O4S-
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.19
• IUPAC Name: 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate
• SMILES: O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)COC5)cc4)cnc23)c2ccccc12
• InChI: InChI=1S/C31H30N4O4S/c36-40(37)29-13-12-26(25-6-2-3-7-27(25)29)28-17-33-35-18-23(16-32-30(28)35)22-8-10-24(11-9-22)39-31(20-38-21-31)19-34-14-4-1-5-15-34/h2-3,6-13,16-18H,1,4-5,14-15,19-21H2,(H,36,37)/p-1
• InChIKey: JAAYIUJMMWGUPQ-UHFFFAOYSA-M
• XLogP: 5.09
• TPSA: 92.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?

The IUPAC name of 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate (CID 130214312) is 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate.

What is the SMILES notation for 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?

The canonical SMILES for 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is O=S([O-])c1ccc(-c2cnn3cc(-c4ccc(OC5(CN6CCCCC6)COC5)cc4)cnc23)c2ccccc12.

What is the InChIKey of 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?

The InChIKey is JAAYIUJMMWGUPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N4O4S/c36-40(37)29-13-12-26(25-6-2-3-7-27(25)29)28-17-33-35-18-23(16-32-30(28)35)22-8-10-24(11-9-22)39-31(20-38-21-31)19-34-14-4-1-5-15-34/h2-3,6-13,16-18H,1,4-5,14-15,19-21H2,(H,36,37)/p-1.

What are the key properties of 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate?

4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate has a molecular weight of 553.66 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[3-(piperidin-1-ylmethyl)oxetan-3-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfinate is sourced from PubChem (CID 130214312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).