1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate

C24H23N6O3S- — CID 67454088

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate (PubChem CID 67454088) has the molecular formula C24H23N6O3S- and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate
• PubChem CID: 67454088
• Molecular Formula: C24H23N6O3S-
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.16
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate
• SMILES: C=C(N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)S(=O)[O-]
• InChI: InChI=1S/C24H24N6O3S/c1-16(34(31)32)29-13-5-6-18(14-29)30-24-21(23(25)26-15-27-24)22(28-30)17-9-11-20(12-10-17)33-19-7-3-2-4-8-19/h2-4,7-12,15,18H,1,5-6,13-14H2,(H,31,32)(H2,25,26,27)/p-1
• InChIKey: DJUQAZUIIUAPJK-UHFFFAOYSA-M
• XLogP: 3.86
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate (CID 67454088) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate.

What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate?

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate is C=C(N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)S(=O)[O-].

What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate?

The InChIKey is DJUQAZUIIUAPJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N6O3S/c1-16(34(31)32)29-13-5-6-18(14-29)30-24-21(23(25)26-15-27-24)22(28-30)17-9-11-20(12-10-17)33-19-7-3-2-4-8-19/h2-4,7-12,15,18H,1,5-6,13-14H2,(H,31,32)(H2,25,26,27)/p-1.

What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate?

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate has a molecular weight of 475.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate is sourced from PubChem (CID 67454088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).