(1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C₂₃H₂₃FN₈ — CID 152619311

About (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 152619311) has the molecular formula C₂₃H₂₃FN₈ and a molecular weight of 430.49 g/mol. Its IUPAC name is (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 152619311
• Molecular Formula: C₂₃H₂₃FN₈
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.20
• IUPAC Name: (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: Nc1nccc(-c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc23)c1F
• InChI: InChI=1S/C23H23FN8/c24-17-15(5-8-27-21(17)26)18-19-22(31-30-18)29-16(12-28-19)32-9-6-23(7-10-32)11-13-3-1-2-4-14(13)20(23)25/h1-5,8,12,20H,6-7,9-11,25H2,(H2,26,27)(H,29,30,31)/t20-/m1/s1
• InChIKey: ZBELBQKNQGOCSU-HXUWFJFHSA-N
• XLogP: 2.98
• TPSA: 122.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 152619311) is (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is Nc1nccc(-c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc23)c1F.

What is the InChIKey of (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is ZBELBQKNQGOCSU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23FN8/c24-17-15(5-8-27-21(17)26)18-19-22(31-30-18)29-16(12-28-19)32-9-6-23(7-10-32)11-13-3-1-2-4-14(13)20(23)25/h1-5,8,12,20H,6-7,9-11,25H2,(H2,26,27)(H,29,30,31)/t20-/m1/s1.

What are the key properties of (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 430.49 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[3-(2-amino-3-fluoro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 152619311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152619311 — identifiers, structure, computed properties (public domain)

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