1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one

C28H25FN8O2S — CID 166544347

About 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 166544347) has the molecular formula C28H25FN8O2S and a molecular weight of 556.63 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166544347
• Molecular Formula: C28H25FN8O2S
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.18
• IUPAC Name: 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Sc2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1
• InChI: InChI=1S/C28H25FN8O2S/c1-3-25(38)36-11-9-19(10-12-36)40-24-7-5-21-27(35-24)28(32-15-30-21)34-20-4-6-22(17(2)26(20)29)39-18-8-13-37-23(14-18)31-16-33-37/h3-8,13-16,19H,1,9-12H2,2H3,(H,30,32,34)
• InChIKey: NDMUQSQVNFENLM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one (CID 166544347) is 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Sc2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is NDMUQSQVNFENLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2S/c1-3-25(38)36-11-9-19(10-12-36)40-24-7-5-21-27(35-24)28(32-15-30-21)34-20-4-6-22(17(2)26(20)29)39-18-8-13-37-23(14-18)31-16-33-37/h3-8,13-16,19H,1,9-12H2,2H3,(H,30,32,34).

What are the key properties of 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 556.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]sulfanylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).