3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide

C27H27N7O2 — CID 166823374

About 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide

3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide (PubChem CID 166823374) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide
• PubChem CID: 166823374
• Molecular Formula: C27H27N7O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide
• SMILES: C=C(c1cccc(C(N)=O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
• InChI: InChI=1S/C27H27N7O2/c1-15(16-6-4-7-17(13-16)23(29)35)21-20-24(33-32-21)30-26(31-25(20)36)34-11-9-27(10-12-34)14-18-5-2-3-8-19(18)22(27)28/h2-8,13,22H,1,9-12,14,28H2,(H2,29,35)(H2,30,31,32,33,36)/t22-/m1/s1
• InChIKey: QYPGSPSXGVAXHQ-JOCHJYFZSA-N
• XLogP: 2.65
• TPSA: 146.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide (CID 166823374) is 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide.

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

The canonical SMILES for 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide is C=C(c1cccc(C(N)=O)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.

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

The InChIKey is QYPGSPSXGVAXHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-15(16-6-4-7-17(13-16)23(29)35)21-20-24(33-32-21)30-26(31-25(20)36)34-11-9-27(10-12-34)14-18-5-2-3-8-19(18)22(27)28/h2-8,13,22H,1,9-12,14,28H2,(H2,29,35)(H2,30,31,32,33,36)/t22-/m1/s1.

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

3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide has a molecular weight of 481.56 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]benzamide is sourced from PubChem (CID 166823374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).