6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C25H23Cl2FN6O — CID 146537633

About 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146537633) has the molecular formula C25H23Cl2FN6O and a molecular weight of 513.40 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 146537633
• Molecular Formula: C25H23Cl2FN6O
• Molecular Weight: 513.40 g/mol
• Exact Mass: 512.13
• IUPAC Name: 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
• SMILES: Cn1c(N2CCC3(CC2)Cc2ccc(F)cc2[C@H]3N)nc2n[nH]c(-c3cccc(Cl)c3Cl)c2c1=O
• InChI: InChI=1S/C25H23Cl2FN6O/c1-33-23(35)18-20(15-3-2-4-17(26)19(15)27)31-32-22(18)30-24(33)34-9-7-25(8-10-34)12-13-5-6-14(28)11-16(13)21(25)29/h2-6,11,21H,7-10,12,29H2,1H3,(H,31,32)/t21-/m1/s1
• InChIKey: NQTYSIWVBHOTAI-OAQYLSRUSA-N
• XLogP: 4.61
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.40
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146537633) is 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1c(N2CCC3(CC2)Cc2ccc(F)cc2[C@H]3N)nc2n[nH]c(-c3cccc(Cl)c3Cl)c2c1=O.

What is the InChIKey of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is NQTYSIWVBHOTAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O/c1-33-23(35)18-20(15-3-2-4-17(26)19(15)27)31-32-22(18)30-24(33)34-9-7-25(8-10-34)12-13-5-6-14(28)11-16(13)21(25)29/h2-6,11,21H,7-10,12,29H2,1H3,(H,31,32)/t21-/m1/s1.

What are the key properties of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 513.40 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146537633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).