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

C28H30N6OS — CID 166523151

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523151) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523151
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CSc1cccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1
• InChI: InChI=1S/C28H30N6OS/c1-36-19-7-4-6-18(15-19)28(9-10-28)23-21-24(33-32-23)30-26(31-25(21)35)34-13-11-27(12-14-34)16-17-5-2-3-8-20(17)22(27)29/h2-8,15,22H,9-14,16,29H2,1H3,(H2,30,31,32,33,35)/t22-/m1/s1
• InChIKey: LSHNGWDSEHKKBS-JOCHJYFZSA-N
• XLogP: 4.29
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523151) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CSc1cccc(C2(c3[nH]nc4nc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)[nH]c(=O)c34)CC2)c1.

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

The InChIKey is LSHNGWDSEHKKBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-36-19-7-4-6-18(15-19)28(9-10-28)23-21-24(33-32-23)30-26(31-25(21)35)34-13-11-27(12-14-34)16-17-5-2-3-8-20(17)22(27)29/h2-8,15,22H,9-14,16,29H2,1H3,(H2,30,31,32,33,35)/t22-/m1/s1.

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 498.66 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(3-methylsulfanylphenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).