6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C28H30N6OS — CID 166523407

About 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523407) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 166523407
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: CSc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc4n[nH]c(C5(c6ccccc6)CC5)c4c(=O)[nH]3)CC1)C2
• InChI: InChI=1S/C28H30N6OS/c1-36-19-8-7-17-16-27(22(29)20(17)15-19)11-13-34(14-12-27)26-30-24-21(25(35)31-26)23(32-33-24)28(9-10-28)18-5-3-2-4-6-18/h2-8,15,22H,9-14,16,29H2,1H3,(H2,30,31,32,33,35)/t22-/m1/s1
• InChIKey: XKMCLIHTXCORLC-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-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523407) is 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CSc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc4n[nH]c(C5(c6ccccc6)CC5)c4c(=O)[nH]3)CC1)C2.

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

The InChIKey is XKMCLIHTXCORLC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-36-19-8-7-17-16-27(22(29)20(17)15-19)11-13-34(14-12-27)26-30-24-21(25(35)31-26)23(32-33-24)28(9-10-28)18-5-3-2-4-6-18/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-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

6-[(1S)-1-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-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-amino-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylcyclopropyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).