(1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C24H24ClN7 — CID 169100593

About (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 169100593) has the molecular formula C24H24ClN7 and a molecular weight of 445.96 g/mol. Its IUPAC name is (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 169100593
• Molecular Formula: C24H24ClN7
• Molecular Weight: 445.96 g/mol
• Exact Mass: 445.18
• IUPAC Name: (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: Nc1cccc(-n2cc3cnc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl
• InChI: InChI=1S/C24H24ClN7/c25-20-18(26)6-3-7-19(20)32-14-16-13-28-23(29-22(16)30-32)31-10-8-24(9-11-31)12-15-4-1-2-5-17(15)21(24)27/h1-7,13-14,21H,8-12,26-27H2/t21-/m1/s1
• InChIKey: LXHOGHIBEQPGAI-OAQYLSRUSA-N
• XLogP: 3.89
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.96
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 169100593) is (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is Nc1cccc(-n2cc3cnc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl.

What is the InChIKey of (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is LXHOGHIBEQPGAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClN7/c25-20-18(26)6-3-7-19(20)32-14-16-13-28-23(29-22(16)30-32)31-10-8-24(9-11-31)12-15-4-1-2-5-17(15)21(24)27/h1-7,13-14,21H,8-12,26-27H2/t21-/m1/s1.

What are the key properties of (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 445.96 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[2-(3-amino-2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 169100593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).