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

C28H25FN8O2 — CID 166543799

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

1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166543799) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166543799
• Molecular Formula: C28H25FN8O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC([C@H](C)c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)C1
• InChI: InChI=1S/C28H25FN8O2/c1-4-25(38)36-12-18(13-36)16(2)20-5-6-22-27(34-20)28(32-14-30-22)35-21-7-8-23(17(3)26(21)29)39-19-9-10-37-24(11-19)31-15-33-37/h4-11,14-16,18H,1,12-13H2,2-3H3,(H,30,32,35)/t16-/m0/s1
• InChIKey: GQGCGRMPSHGXJT-INIZCTEOSA-N
• XLogP: 4.80
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (CID 166543799) is 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC([C@H](C)c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4F)c3n2)C1.

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

The InChIKey is GQGCGRMPSHGXJT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25FN8O2/c1-4-25(38)36-12-18(13-36)16(2)20-5-6-22-27(34-20)28(32-14-30-22)35-21-7-8-23(17(3)26(21)29)39-19-9-10-37-24(11-19)31-15-33-37/h4-11,14-16,18H,1,12-13H2,2-3H3,(H,30,32,35)/t16-/m0/s1.

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

1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 524.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1S)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).