3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide

C26H27FN8OS — CID 171454840

About 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide

3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide (PubChem CID 171454840) has the molecular formula C26H27FN8OS and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide
• PubChem CID: 171454840
• Molecular Formula: C26H27FN8OS
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.20
• IUPAC Name: 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide
• SMILES: Cc1nc(Sc2ccnc(N)c2F)c(N)nc1N1CCC2(CC1)Cc1ccc(C#CC(N)=O)cc1[C@H]2N
• InChI: InChI=1S/C26H27FN8OS/c1-14-24(34-23(31)25(33-14)37-18-6-9-32-22(30)20(18)27)35-10-7-26(8-11-35)13-16-4-2-15(3-5-19(28)36)12-17(16)21(26)29/h2,4,6,9,12,21H,7-8,10-11,13,29H2,1H3,(H2,28,36)(H2,30,32)(H2,31,34)/t21-/m1/s1
• InChIKey: ZOQNBLVEVLTETF-OAQYLSRUSA-N
• XLogP: 2.31
• TPSA: 163.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide?

The IUPAC name of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide (CID 171454840) is 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide.

What is the SMILES notation for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide?

The canonical SMILES for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide is Cc1nc(Sc2ccnc(N)c2F)c(N)nc1N1CCC2(CC1)Cc1ccc(C#CC(N)=O)cc1[C@H]2N.

What is the InChIKey of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide?

The InChIKey is ZOQNBLVEVLTETF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27FN8OS/c1-14-24(34-23(31)25(33-14)37-18-6-9-32-22(30)20(18)27)35-10-7-26(8-11-35)13-16-4-2-15(3-5-19(28)36)12-17(16)21(26)29/h2,4,6,9,12,21H,7-8,10-11,13,29H2,1H3,(H2,28,36)(H2,30,32)(H2,31,34)/t21-/m1/s1.

What are the key properties of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide?

3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide has a molecular weight of 518.62 g/mol, XLogP of 2.31, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-fluoro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide is sourced from PubChem (CID 171454840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).