1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

C31H27FN8O2 — CID 166543982

About 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one

1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (PubChem CID 166543982) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
• PubChem CID: 166543982
• Molecular Formula: C31H27FN8O2
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.22
• IUPAC Name: 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n1)C2
• InChI: InChI=1S/C31H27FN8O2/c1-3-4-29(41)40-20-5-6-21(40)13-19(12-20)24-7-8-25-30(37-24)31(35-16-33-25)38-26-11-18(2)27(15-23(26)32)42-22-9-10-39-28(14-22)34-17-36-39/h7-11,14-17,19-21H,5-6,12-13H2,1-2H3,(H,33,35,38)/t19?,20-,21+
• InChIKey: NIAFYUGAXLYAPF-SEJPIABJSA-N
• XLogP: 5.31
• TPSA: 110.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?

The IUPAC name of 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one (CID 166543982) is 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is CC#CC(=O)N1[C@@H]2CC[C@H]1CC(c1ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n1)C2.

What is the InChIKey of 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?

The InChIKey is NIAFYUGAXLYAPF-SEJPIABJSA-N. The full InChI is InChI=1S/C31H27FN8O2/c1-3-4-29(41)40-20-5-6-21(40)13-19(12-20)24-7-8-25-30(37-24)31(35-16-33-25)38-26-11-18(2)27(15-23(26)32)42-22-9-10-39-28(14-22)34-17-36-39/h7-11,14-17,19-21H,5-6,12-13H2,1-2H3,(H,33,35,38)/t19?,20-,21+.

What are the key properties of 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one?

1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one has a molecular weight of 562.61 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one is sourced from PubChem (CID 166543982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).