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

C28H27N7O — CID 166523435

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

4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile (PubChem CID 166523435) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile
• PubChem CID: 166523435
• Molecular Formula: C28H27N7O
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.23
• IUPAC Name: 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile
• SMILES: N#Cc1ccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)cc1
• InChI: InChI=1S/C28H27N7O/c29-16-17-5-7-19(8-6-17)28(9-10-28)23-21-24(34-33-23)31-26(32-25(21)36)35-13-11-27(12-14-35)15-18-3-1-2-4-20(18)22(27)30/h1-8,22H,9-15,30H2,(H2,31,32,33,34,36)/t22-/m1/s1
• InChIKey: DLBJNMHRSBFEAL-JOCHJYFZSA-N
• XLogP: 3.44
• TPSA: 127.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile (CID 166523435) is 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile.

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

The canonical SMILES for 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile is N#Cc1ccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)cc1.

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

The InChIKey is DLBJNMHRSBFEAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N7O/c29-16-17-5-7-19(8-6-17)28(9-10-28)23-21-24(34-33-23)31-26(32-25(21)36)35-13-11-27(12-14-35)15-18-3-1-2-4-20(18)22(27)30/h1-8,22H,9-15,30H2,(H2,31,32,33,34,36)/t22-/m1/s1.

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

4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile has a molecular weight of 477.57 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]cyclopropyl]benzonitrile is sourced from PubChem (CID 166523435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).