1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

C22H19ClF3N7O2 — CID 175832596

About 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one

1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (PubChem CID 175832596) has the molecular formula C22H19ClF3N7O2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
• PubChem CID: 175832596
• Molecular Formula: C22H19ClF3N7O2
• Molecular Weight: 505.89 g/mol
• Exact Mass: 505.12
• IUPAC Name: 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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)N1CC2CC[C@H]1CN2c1ncc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3F)c2n1
• InChI: InChI=1S/C22H19ClF3N7O2/c1-2-16(34)32-8-12-4-3-11(32)9-33(12)22-27-7-14-19(31-22)20(29-10-28-14)30-13-5-6-15(35-21(25)26)17(23)18(13)24/h2,5-7,10-12,21H,1,3-4,8-9H2,(H,28,29,30)/t11-,12?/m0/s1
• InChIKey: JURPAHDPBKAZRV-PXYINDEMSA-N
• XLogP: 3.92
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.89
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one (CID 175832596) is 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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)N1CC2CC[C@H]1CN2c1ncc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3F)c2n1.

What is the InChIKey of 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

The InChIKey is JURPAHDPBKAZRV-PXYINDEMSA-N. The full InChI is InChI=1S/C22H19ClF3N7O2/c1-2-16(34)32-8-12-4-3-11(32)9-33(12)22-27-7-14-19(31-22)20(29-10-28-14)30-13-5-6-15(35-21(25)26)17(23)18(13)24/h2,5-7,10-12,21H,1,3-4,8-9H2,(H,28,29,30)/t11-,12?/m0/s1.

What are the key properties of 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one?

1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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 505.89 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]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 175832596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).