4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride

C23H26Cl3N9 — CID 155774103

About 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride

4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride (PubChem CID 155774103) has the molecular formula C23H26Cl3N9 and a molecular weight of 534.88 g/mol. Its IUPAC name is 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride.

Molecular Properties

• Compound Name: 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride
• PubChem CID: 155774103
• Molecular Formula: C23H26Cl3N9
• Molecular Weight: 534.88 g/mol
• Exact Mass: 533.14
• IUPAC Name: 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride
• SMILES: Cl.Cl.Nc1nccc(Nc2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc23)c1Cl
• InChI: InChI=1S/C23H24ClN9.2ClH/c24-17-15(5-8-27-20(17)26)29-21-18-22(32-31-21)30-16(12-28-18)33-9-6-23(7-10-33)11-13-3-1-2-4-14(13)19(23)25;;/h1-5,8,12,19H,6-7,9-11,25H2,(H4,26,27,29,30,31,32);2*1H/t19-;;/m1../s1
• InChIKey: WGTFNQIETDULNH-JQDLGSOUSA-N
• XLogP: 4.41
• TPSA: 134.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.88
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?

The IUPAC name of 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride (CID 155774103) is 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride.

What is the SMILES notation for 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?

The canonical SMILES for 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride is Cl.Cl.Nc1nccc(Nc2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)cnc23)c1Cl.

What is the InChIKey of 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?

The InChIKey is WGTFNQIETDULNH-JQDLGSOUSA-N. The full InChI is InChI=1S/C23H24ClN9.2ClH/c24-17-15(5-8-27-20(17)26)29-21-18-22(32-31-21)30-16(12-28-18)33-9-6-23(7-10-33)11-13-3-1-2-4-14(13)19(23)25;;/h1-5,8,12,19H,6-7,9-11,25H2,(H4,26,27,29,30,31,32);2*1H/t19-;;/m1../s1.

What are the key properties of 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?

4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride has a molecular weight of 534.88 g/mol, XLogP of 4.41, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 155774103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).