1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

C33H32FN7O2 — CID 177117353

About 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one

1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (PubChem CID 177117353) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
• PubChem CID: 177117353
• Molecular Formula: C33H32FN7O2
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.26
• IUPAC Name: 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCCC1CC(c1ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n1)C2
• InChI: InChI=1S/C33H32FN7O2/c1-4-30(42)41-21-6-5-7-22(41)15-20(14-21)24-9-10-26-32(38-24)33(36-17-35-26)39-25-11-13-29(19(2)31(25)34)43-23-8-12-28-27(16-23)37-18-40(28)3/h4,8-13,16-18,20-22H,1,5-7,14-15H2,2-3H3,(H,35,36,39)
• InChIKey: RBLJOTROTHMJGC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.71
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-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one (CID 177117353) is 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is C=CC(=O)N1C2CCCC1CC(c1ccc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n1)C2.

What is the InChIKey of 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

The InChIKey is RBLJOTROTHMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-4-30(42)41-21-6-5-7-22(41)15-20(14-21)24-9-10-26-32(38-24)33(36-17-35-26)39-25-11-13-29(19(2)31(25)34)43-23-8-12-28-27(16-23)37-18-40(28)3/h4,8-13,16-18,20-22H,1,5-7,14-15H2,2-3H3,(H,35,36,39).

What are the key properties of 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one?

1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one has a molecular weight of 577.66 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 177117353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).