5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C23H24FN7O2 — CID 66659172

About 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659172) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• PubChem CID: 66659172
• Molecular Formula: C23H24FN7O2
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.20
• IUPAC Name: 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cnc(Nc2cc(F)cc(N3CCN(C)CC3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
• InChI: InChI=1S/C23H24FN7O2/c1-14-13-25-22(29-21(14)26-16-3-4-20-19(12-16)28-23(32)33-20)27-17-9-15(24)10-18(11-17)31-7-5-30(2)6-8-31/h3-4,9-13H,5-8H2,1-2H3,(H,28,32)(H2,25,26,27,29)
• InChIKey: XCPFODCQOSYZIZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 102.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659172) is 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2cc(F)cc(N3CCN(C)CC3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.

What is the InChIKey of 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

The InChIKey is XCPFODCQOSYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14-13-25-22(29-21(14)26-16-3-4-20-19(12-16)28-23(32)33-20)27-17-9-15(24)10-18(11-17)31-7-5-30(2)6-8-31/h3-4,9-13H,5-8H2,1-2H3,(H,28,32)(H2,25,26,27,29).

What are the key properties of 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?

5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 449.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).