1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C25H30ClN5O2S — CID 162493316

About 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 162493316) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 162493316
• Molecular Formula: C25H30ClN5O2S
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.18
• IUPAC Name: 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
• SMILES: COc1cccc2c1CC1(CCN(c3cnc4nc(Cl)ccc4n3)CC1)[C@@H]2CC(C)(C)S(N)=O
• InChI: InChI=1S/C25H30ClN5O2S/c1-24(2,34(27)32)14-18-16-5-4-6-20(33-3)17(16)13-25(18)9-11-31(12-10-25)22-15-28-23-19(29-22)7-8-21(26)30-23/h4-8,15,18H,9-14,27H2,1-3H3/t18-,34?/m1/s1
• InChIKey: FANUKFAXTSMHMH-NISQWKGESA-N
• XLogP: 4.40
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.07
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 162493316) is 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is COc1cccc2c1CC1(CCN(c3cnc4nc(Cl)ccc4n3)CC1)[C@@H]2CC(C)(C)S(N)=O.

What is the InChIKey of 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is FANUKFAXTSMHMH-NISQWKGESA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-24(2,34(27)32)14-18-16-5-4-6-20(33-3)17(16)13-25(18)9-11-31(12-10-25)22-15-28-23-19(29-22)7-8-21(26)30-23/h4-8,15,18H,9-14,27H2,1-3H3/t18-,34?/m1/s1.

What are the key properties of 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?

1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 500.07 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)-4-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162493316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).