6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one

C28H31ClF2N6O2 — CID 139409678

About 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one

6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139409678) has the molecular formula C28H31ClF2N6O2 and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
• PubChem CID: 139409678
• Molecular Formula: C28H31ClF2N6O2
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.22
• IUPAC Name: 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
• SMILES: CC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ncc3Cl)cc21
• InChI: InChI=1S/C28H31ClF2N6O2/c1-16(2)37-24-12-17(11-22(31)27(24)39-15-25(37)38)26-20(29)14-32-28(34-26)33-18-5-6-23(21(30)13-18)36-9-7-19(8-10-36)35(3)4/h5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,32,33,34)
• InChIKey: VRQAHWRWULLDGJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	5.48
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 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139409678) is 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one is CC(C)N1C(=O)COc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ncc3Cl)cc21.

What is the InChIKey of 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?

The InChIKey is VRQAHWRWULLDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N6O2/c1-16(2)37-24-12-17(11-22(31)27(24)39-15-25(37)38)26-20(29)14-32-28(34-26)33-18-5-6-23(21(30)13-18)36-9-7-19(8-10-36)35(3)4/h5-6,11-14,16,19H,7-10,15H2,1-4H3,(H,32,33,34).

What are the key properties of 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one?

6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 557.05 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139409678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).