5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile

C29H27N7O — CID 166523357

About 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile

5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile (PubChem CID 166523357) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile
• PubChem CID: 166523357
• Molecular Formula: C29H27N7O
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.23
• IUPAC Name: 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile
• SMILES: N#Cc1ccc2c(c1)CCC=C2c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C29H27N7O/c30-16-17-8-9-20-18(14-17)5-3-7-22(20)24-23-26(35-34-24)32-28(33-27(23)37)36-12-10-29(11-13-36)15-19-4-1-2-6-21(19)25(29)31/h1-2,4,6-9,14,25H,3,5,10-13,15,31H2,(H2,32,33,34,35,37)/t25-/m1/s1
• InChIKey: SAZXAAGUOVNCHN-RUZDIDTESA-N
• XLogP: 3.74
• TPSA: 127.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile?

The IUPAC name of 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile (CID 166523357) is 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile.

What is the SMILES notation for 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile?

The canonical SMILES for 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)CCC=C2c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

What is the InChIKey of 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile?

The InChIKey is SAZXAAGUOVNCHN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27N7O/c30-16-17-8-9-20-18(14-17)5-3-7-22(20)24-23-26(35-34-24)32-28(33-27(23)37)36-12-10-29(11-13-36)15-19-4-1-2-6-21(19)25(29)31/h1-2,4,6-9,14,25H,3,5,10-13,15,31H2,(H2,32,33,34,35,37)/t25-/m1/s1.

What are the key properties of 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile?

5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile has a molecular weight of 489.58 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-7,8-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 166523357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).