4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one

C25H25ClN6OS — CID 167638959

About 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one

4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one (PubChem CID 167638959) has the molecular formula C25H25ClN6OS and a molecular weight of 493.04 g/mol. Its IUPAC name is 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one
• PubChem CID: 167638959
• Molecular Formula: C25H25ClN6OS
• Molecular Weight: 493.04 g/mol
• Exact Mass: 492.15
• IUPAC Name: 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one
• SMILES: Cn1ccc(Sc2cnc3c(n2)CC(N2CCC4(CC2)Cc2ccccc2[C@H]4N)=N3)c(Cl)c1=O
• InChI: InChI=1S/C25H25ClN6OS/c1-31-9-6-18(21(26)24(31)33)34-20-14-28-23-17(29-20)12-19(30-23)32-10-7-25(8-11-32)13-15-4-2-3-5-16(15)22(25)27/h2-6,9,14,22H,7-8,10-13,27H2,1H3/t22-/m1/s1
• InChIKey: OWTSQXDPIPZIKV-JOCHJYFZSA-N
• XLogP: 3.90
• TPSA: 89.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.04
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one?

The IUPAC name of 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one (CID 167638959) is 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one.

What is the SMILES notation for 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one?

The canonical SMILES for 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one is Cn1ccc(Sc2cnc3c(n2)CC(N2CCC4(CC2)Cc2ccccc2[C@H]4N)=N3)c(Cl)c1=O.

What is the InChIKey of 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one?

The InChIKey is OWTSQXDPIPZIKV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25ClN6OS/c1-31-9-6-18(21(26)24(31)33)34-20-14-28-23-17(29-20)12-19(30-23)32-10-7-25(8-11-32)13-15-4-2-3-5-16(15)22(25)27/h2-6,9,14,22H,7-8,10-13,27H2,1H3/t22-/m1/s1.

What are the key properties of 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one?

4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one has a molecular weight of 493.04 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3-chloro-1-methylpyridin-2-one is sourced from PubChem (CID 167638959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).