N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

C29H33F5N6O2 — CID 139409966

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139409966) has the molecular formula C29H33F5N6O2 and a molecular weight of 592.61 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• PubChem CID: 139409966
• Molecular Formula: C29H33F5N6O2
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.26
• IUPAC Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C29H33F5N6O2/c1-17(2)40-11-12-41-27-24(40)13-18(14-25(27)42-29(32,33)34)26-22(31)16-35-28(37-26)36-19-5-6-23(21(30)15-19)39-9-7-20(8-10-39)38(3)4/h5-6,13-17,20H,7-12H2,1-4H3,(H,35,36,37)
• InChIKey: HOHITHWGYMULFG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139409966) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is CC(C)N1CCOc2c(OC(F)(F)F)cc(-c3nc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)c4)ncc3F)cc21.

What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The InChIKey is HOHITHWGYMULFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N6O2/c1-17(2)40-11-12-41-27-24(40)13-18(14-25(27)42-29(32,33)34)26-22(31)16-35-28(37-26)36-19-5-6-23(21(30)15-19)39-9-7-20(8-10-39)38(3)4/h5-6,13-17,20H,7-12H2,1-4H3,(H,35,36,37).

What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 592.61 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 139409966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).