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

C29H33F5N6O — CID 139409649

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139409649) has the molecular formula C29H33F5N6O and a molecular weight of 576.61 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• PubChem CID: 139409649
• Molecular Formula: C29H33F5N6O
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.26
• IUPAC Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc(N4CCC(N(C)C)CC4)c(F)c3)ncc1F)cc2C(F)(F)F
• InChI: InChI=1S/C29H33F5N6O/c1-17(2)40-11-12-41-27-21(29(32,33)34)13-18(14-25(27)40)26-23(31)16-35-28(37-26)36-19-5-6-24(22(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: MZYITRKSWGAKTL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	6.32
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 N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139409649) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc(N4CCC(N(C)C)CC4)c(F)c3)ncc1F)cc2C(F)(F)F.

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

The InChIKey is MZYITRKSWGAKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5N6O/c1-17(2)40-11-12-41-27-21(29(32,33)34)13-18(14-25(27)40)26-23(31)16-35-28(37-26)36-19-5-6-24(22(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-(trifluoromethyl)-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-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 576.61 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 139409649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).