1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C28H25FN10O2 — CID 166028981

About 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 166028981) has the molecular formula C28H25FN10O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• PubChem CID: 166028981
• Molecular Formula: C28H25FN10O2
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H]2CC[C@@H]1CN2c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1
• InChI: InChI=1S/C28H25FN10O2/c1-3-24(40)37-12-18-5-4-17(37)13-38(18)28-30-11-21-26(36-28)27(33-14-31-21)35-20-6-7-22(16(2)25(20)29)41-19-8-9-39-23(10-19)32-15-34-39/h3,6-11,14-15,17-18H,1,4-5,12-13H2,2H3,(H,31,33,35)/t17-,18-/m1/s1
• InChIKey: SJIOKNSNQLWEOK-QZTJIDSGSA-N
• XLogP: 3.81
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 166028981) is 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CC[C@@H]1CN2c1ncc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1.

What is the InChIKey of 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The InChIKey is SJIOKNSNQLWEOK-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H25FN10O2/c1-3-24(40)37-12-18-5-4-17(37)13-38(18)28-30-11-21-26(36-28)27(33-14-31-21)35-20-6-7-22(16(2)25(20)29)41-19-8-9-39-23(10-19)32-15-34-39/h3,6-11,14-15,17-18H,1,4-5,12-13H2,2H3,(H,31,33,35)/t17-,18-/m1/s1.

What are the key properties of 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one has a molecular weight of 552.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166028981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).