cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C32H37F3N6O2 — CID 139409624

About cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 139409624) has the molecular formula C32H37F3N6O2 and a molecular weight of 594.68 g/mol. Its IUPAC name is cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
• PubChem CID: 139409624
• Molecular Formula: C32H37F3N6O2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.29
• IUPAC Name: cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(=O)C4CCCCC4)CCO5)n3)cc2F)CC1
• InChI: InChI=1S/C32H37F3N6O2/c1-39(2)23-10-12-40(13-11-23)27-9-8-22(18-24(27)33)37-32-36-19-26(35)29(38-32)21-16-25(34)30-28(17-21)41(14-15-43-30)31(42)20-6-4-3-5-7-20/h8-9,16-20,23H,3-7,10-15H2,1-2H3,(H,36,37,38)
• InChIKey: OTLBMAKGDFPJTC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

The IUPAC name of cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 139409624) is cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

What is the SMILES notation for cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

The canonical SMILES for cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is CN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(=O)C4CCCCC4)CCO5)n3)cc2F)CC1.

What is the InChIKey of cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

The InChIKey is OTLBMAKGDFPJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O2/c1-39(2)23-10-12-40(13-11-23)27-9-8-22(18-24(27)33)37-32-36-19-26(35)29(38-32)21-16-25(34)30-28(17-21)41(14-15-43-30)31(42)20-6-4-3-5-7-20/h8-9,16-20,23H,3-7,10-15H2,1-2H3,(H,36,37,38).

What are the key properties of cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 594.68 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[6-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-5-fluoropyrimidin-4-yl]-8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 139409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).