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

C26H28F2N6O — CID 139409639

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

3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine (PubChem CID 139409639) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine
• PubChem CID: 139409639
• Molecular Formula: C26H28F2N6O
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(CN(C)C)c[nH]c5c4)ncc3F)cc21
• InChI: InChI=1S/C26H28F2N6O/c1-15(2)34-7-8-35-25-20(27)9-16(10-23(25)34)24-21(28)13-30-26(32-24)31-18-5-6-19-17(14-33(3)4)12-29-22(19)11-18/h5-6,9-13,15,29H,7-8,14H2,1-4H3,(H,30,31,32)
• InChIKey: KOWOQDFIPYFHPX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine (CID 139409639) is 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine.

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

The canonical SMILES for 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(CN(C)C)c[nH]c5c4)ncc3F)cc21.

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

The InChIKey is KOWOQDFIPYFHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-15(2)34-7-8-35-25-20(27)9-16(10-23(25)34)24-21(28)13-30-26(32-24)31-18-5-6-19-17(14-33(3)4)12-29-22(19)11-18/h5-6,9-13,15,29H,7-8,14H2,1-4H3,(H,30,31,32).

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

3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine has a molecular weight of 478.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine is sourced from PubChem (CID 139409639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).