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

C29H28F3N5O — CID 139410161

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

N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139410161) has the molecular formula C29H28F3N5O and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• PubChem CID: 139410161
• Molecular Formula: C29H28F3N5O
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(N(C)C)cc5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C29H28F3N5O/c1-17(2)37-11-12-38-28-24(31)13-19(14-26(28)37)27-25(32)16-33-29(35-27)34-20-7-10-22(23(30)15-20)18-5-8-21(9-6-18)36(3)4/h5-10,13-17H,11-12H2,1-4H3,(H,33,34,35)
• InChIKey: CSLPKGDESNAUPD-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139410161) is N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(N(C)C)cc5)c(F)c4)ncc3F)cc21.

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

The InChIKey is CSLPKGDESNAUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O/c1-17(2)37-11-12-38-28-24(31)13-19(14-26(28)37)27-25(32)16-33-29(35-27)34-20-7-10-22(23(30)15-20)18-5-8-21(9-6-18)36(3)4/h5-10,13-17H,11-12H2,1-4H3,(H,33,34,35).

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

N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 519.57 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139410161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).