6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C25H23Cl2N7O — CID 156805682

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 156805682) has the molecular formula C25H23Cl2N7O and a molecular weight of 508.41 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 156805682
• Molecular Formula: C25H23Cl2N7O
• Molecular Weight: 508.41 g/mol
• Exact Mass: 507.13
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
• InChI: InChI=1S/C25H23Cl2N7O/c26-16-7-3-6-15(18(16)27)19-17-20(22(29)35)30-24(31-23(17)33-32-19)34-10-8-25(9-11-34)12-13-4-1-2-5-14(13)21(25)28/h1-7,21H,8-12,28H2,(H2,29,35)(H,30,31,32,33)/t21-/m1/s1
• InChIKey: MICVHSCEPCYHCL-OAQYLSRUSA-N
• XLogP: 4.27
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 156805682) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is NC(=O)c1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.

What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is MICVHSCEPCYHCL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23Cl2N7O/c26-16-7-3-6-15(18(16)27)19-17-20(22(29)35)30-24(31-23(17)33-32-19)34-10-8-25(9-11-34)12-13-4-1-2-5-14(13)21(25)28/h1-7,21H,8-12,28H2,(H2,29,35)(H,30,31,32,33)/t21-/m1/s1.

What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 508.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 156805682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).