3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

C25H25ClN8OS — CID 171454690

About 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (PubChem CID 171454690) has the molecular formula C25H25ClN8OS and a molecular weight of 521.05 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
• PubChem CID: 171454690
• Molecular Formula: C25H25ClN8OS
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.16
• IUPAC Name: 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
• SMILES: CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)nn3)CC1)C2
• InChI: InChI=1S/C25H25ClN8OS/c1-29-19(35)5-3-15-2-4-16-13-25(22(27)17(16)12-15)7-10-34(11-8-25)24-31-14-20(32-33-24)36-18-6-9-30-23(28)21(18)26/h2,4,6,9,12,14,22H,7-8,10-11,13,27H2,1H3,(H2,28,30)(H,29,35)/t22-/m1/s1
• InChIKey: OFVXDRDHDVQLGX-JOCHJYFZSA-N
• XLogP: 2.59
• TPSA: 135.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
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-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The IUPAC name of 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (CID 171454690) is 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

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

The canonical SMILES for 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)nn3)CC1)C2.

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

The InChIKey is OFVXDRDHDVQLGX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25ClN8OS/c1-29-19(35)5-3-15-2-4-16-13-25(22(27)17(16)12-15)7-10-34(11-8-25)24-31-14-20(32-33-24)36-18-6-9-30-23(28)21(18)26/h2,4,6,9,12,14,22H,7-8,10-11,13,27H2,1H3,(H2,28,30)(H,29,35)/t22-/m1/s1.

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

3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide has a molecular weight of 521.05 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-amino-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-1,2,4-triazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is sourced from PubChem (CID 171454690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).