1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C26H25ClF2N6O2 — CID 166539466

About 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 166539466) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• PubChem CID: 166539466
• Molecular Formula: C26H25ClF2N6O2
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.17
• IUPAC Name: 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-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]1CN2c1ccc2ncnc(Nc3ccc(OCC4(F)CC4)c(Cl)c3F)c2n1
• InChI: InChI=1S/C26H25ClF2N6O2/c1-2-21(36)35-12-15-3-4-16(35)11-34(15)20-8-6-18-24(33-20)25(31-14-30-18)32-17-5-7-19(22(27)23(17)28)37-13-26(29)9-10-26/h2,5-8,14-16H,1,3-4,9-13H2,(H,30,31,32)/t15-,16-/m0/s1
• InChIKey: BTEGTLGNJNWXCQ-HOTGVXAUSA-N
• XLogP: 4.81
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 166539466) is 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-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-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-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]1CN2c1ccc2ncnc(Nc3ccc(OCC4(F)CC4)c(Cl)c3F)c2n1.

What is the InChIKey of 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The InChIKey is BTEGTLGNJNWXCQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-2-21(36)35-12-15-3-4-16(35)11-34(15)20-8-6-18-24(33-20)25(31-14-30-18)32-17-5-7-19(22(27)23(17)28)37-13-26(29)9-10-26/h2,5-8,14-16H,1,3-4,9-13H2,(H,30,31,32)/t15-,16-/m0/s1.

What are the key properties of 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one has a molecular weight of 526.98 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166539466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).