2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine

C25H27F4N7OS — CID 171530749

About 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine

2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine (PubChem CID 171530749) has the molecular formula C25H27F4N7OS and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

• Compound Name: 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine
• PubChem CID: 171530749
• Molecular Formula: C25H27F4N7OS
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.19
• IUPAC Name: 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine
• SMILES: C=C(N)c1ccc(OC)c(NCC#Cc2nc3c(NC4CCN(C)CC4F)cccn3c2SC(F)(F)F)n1
• InChI: InChI=1S/C25H27F4N7OS/c1-15(30)17-8-9-21(37-3)22(33-17)31-11-4-6-20-24(38-25(27,28)29)36-12-5-7-19(23(36)34-20)32-18-10-13-35(2)14-16(18)26/h5,7-9,12,16,18,32H,1,10-11,13-14,30H2,2-3H3,(H,31,33)
• InChIKey: ZSMDIKODLXMYGF-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 92.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.20
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 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine?

The IUPAC name of 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine (CID 171530749) is 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine.

What is the SMILES notation for 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine?

The canonical SMILES for 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine is C=C(N)c1ccc(OC)c(NCC#Cc2nc3c(NC4CCN(C)CC4F)cccn3c2SC(F)(F)F)n1.

What is the InChIKey of 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine?

The InChIKey is ZSMDIKODLXMYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7OS/c1-15(30)17-8-9-21(37-3)22(33-17)31-11-4-6-20-24(38-25(27,28)29)36-12-5-7-19(23(36)34-20)32-18-10-13-35(2)14-16(18)26/h5,7-9,12,16,18,32H,1,10-11,13-14,30H2,2-3H3,(H,31,33).

What are the key properties of 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine?

2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine has a molecular weight of 549.60 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-(1-aminoethenyl)-3-methoxy-2-pyridinyl]amino]prop-1-ynyl]-N-(3-fluoro-1-methylpiperidin-4-yl)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 171530749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).