8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile

C29H25F2N7O — CID 166523403

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

8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile (PubChem CID 166523403) has the molecular formula C29H25F2N7O and a molecular weight of 525.56 g/mol. Its IUPAC name is 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile
• PubChem CID: 166523403
• Molecular Formula: C29H25F2N7O
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.21
• IUPAC Name: 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C(c1[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4C5N)[nH]c(=O)c13)=CCC2(F)F
• InChI: InChI=1S/C29H25F2N7O/c30-29(31)8-7-19(20-13-16(15-32)5-6-21(20)29)23-22-25(37-36-23)34-27(35-26(22)39)38-11-9-28(10-12-38)14-17-3-1-2-4-18(17)24(28)33/h1-7,13,24H,8-12,14,33H2,(H2,34,35,36,37,39)
• InChIKey: RQOCCZRDFBHCHL-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 127.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile (CID 166523403) is 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile.

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

The canonical SMILES for 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile is N#Cc1ccc2c(c1)C(c1[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4C5N)[nH]c(=O)c13)=CCC2(F)F.

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

The InChIKey is RQOCCZRDFBHCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O/c30-29(31)8-7-19(20-13-16(15-32)5-6-21(20)29)23-22-25(37-36-23)34-27(35-26(22)39)38-11-9-28(10-12-38)14-17-3-1-2-4-18(17)24(28)33/h1-7,13,24H,8-12,14,33H2,(H2,34,35,36,37,39).

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

8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile has a molecular weight of 525.56 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]-5,5-difluoro-6H-naphthalene-2-carbonitrile is sourced from PubChem (CID 166523403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).