2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine

C25H28F2N6O2 — CID 139409903

About 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine

2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine (PubChem CID 139409903) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine
• PubChem CID: 139409903
• Molecular Formula: C25H28F2N6O2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N(C)C5CCOC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C25H28F2N6O2/c1-15(2)33-7-9-35-24-19(26)10-16(11-21(24)33)23-20(27)13-29-25(31-23)30-22-5-4-17(12-28-22)32(3)18-6-8-34-14-18/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H,28,29,30,31)
• InChIKey: HQKALXMIJITMFB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine (CID 139409903) is 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine.

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

The canonical SMILES for 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N(C)C5CCOC5)cn4)ncc3F)cc21.

What is the InChIKey of 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine?

The InChIKey is HQKALXMIJITMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-15(2)33-7-9-35-24-19(26)10-16(11-21(24)33)23-20(27)13-29-25(31-23)30-22-5-4-17(12-28-22)32(3)18-6-8-34-14-18/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H,28,29,30,31).

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

2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine has a molecular weight of 482.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-5-N-methyl-5-N-(oxolan-3-yl)pyridine-2,5-diamine is sourced from PubChem (CID 139409903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).