1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C28H24FN9O2 — CID 166544210

About 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 166544210) has the molecular formula C28H24FN9O2 and a molecular weight of 537.56 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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166544210
• Molecular Formula: C28H24FN9O2
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1
• InChI: InChI=1S/C28H24FN9O2/c1-3-25(39)37-13-17-10-18(37)12-36(17)23-7-5-21-27(35-23)28(32-14-30-21)34-20-4-6-22(16(2)26(20)29)40-19-8-9-38-24(11-19)31-15-33-38/h3-9,11,14-15,17-18H,1,10,12-13H2,2H3,(H,30,32,34)/t17-,18-/m1/s1
• InChIKey: RVUTXZATTPYDBD-QZTJIDSGSA-N
• XLogP: 4.03
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	4.03
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-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 166544210) is 1-[(1R,4R)-5-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2ncnc(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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The InChIKey is RVUTXZATTPYDBD-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H24FN9O2/c1-3-25(39)37-13-17-10-18(37)12-36(17)23-7-5-21-27(35-23)28(32-14-30-21)34-20-4-6-22(16(2)26(20)29)40-19-8-9-38-24(11-19)31-15-33-38/h3-9,11,14-15,17-18H,1,10,12-13H2,2H3,(H,30,32,34)/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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 537.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166544210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).