1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one

C28H23ClFN9O2 — CID 166544143

About 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one

1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one (PubChem CID 166544143) has the molecular formula C28H23ClFN9O2 and a molecular weight of 572.00 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one
• PubChem CID: 166544143
• Molecular Formula: C28H23ClFN9O2
• Molecular Weight: 572.00 g/mol
• Exact Mass: 571.16
• IUPAC Name: 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H]2C[C@@H]1CN2c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3F)c2n1
• InChI: InChI=1S/C28H23ClFN9O2/c1-2-24(40)37-9-7-16-11-17(37)13-38(16)22-6-4-20-27(36-22)28(33-14-31-20)35-19-3-5-21(25(29)26(19)30)41-18-8-10-39-23(12-18)32-15-34-39/h2-6,8,10,12,14-17H,1,7,9,11,13H2,(H,31,33,35)/t16-,17+/m0/s1
• InChIKey: HIHXGLBTZWLXSG-DLBZAZTESA-N
• XLogP: 4.76
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.00
LogP ≤ 5	4.76
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,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one (CID 166544143) is 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H]2C[C@@H]1CN2c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3F)c2n1.

What is the InChIKey of 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one?

The InChIKey is HIHXGLBTZWLXSG-DLBZAZTESA-N. The full InChI is InChI=1S/C28H23ClFN9O2/c1-2-24(40)37-9-7-16-11-17(37)13-38(16)22-6-4-20-27(36-22)28(33-14-31-20)35-19-3-5-21(25(29)26(19)30)41-18-8-10-39-23(12-18)32-15-34-39/h2-6,8,10,12,14-17H,1,7,9,11,13H2,(H,31,33,35)/t16-,17+/m0/s1.

What are the key properties of 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one?

1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one has a molecular weight of 572.00 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-6-[4-[3-chloro-2-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-diazabicyclo[3.2.1]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166544143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).