N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C22H21FN6O3S — CID 138743121

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 138743121) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 138743121
• Molecular Formula: C22H21FN6O3S
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.14
• IUPAC Name: N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
• SMILES: CN1CCOc2cc(S(=O)(=O)Nc3cccc(-c4cn(C)c5ncnc(N)c45)c3F)ccc21
• InChI: InChI=1S/C22H21FN6O3S/c1-28-8-9-32-18-10-13(6-7-17(18)28)33(30,31)27-16-5-3-4-14(20(16)23)15-11-29(2)22-19(15)21(24)25-12-26-22/h3-7,10-12,27H,8-9H2,1-2H3,(H2,24,25,26)
• InChIKey: UXDUZKROLZCVEH-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 138743121) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN1CCOc2cc(S(=O)(=O)Nc3cccc(-c4cn(C)c5ncnc(N)c45)c3F)ccc21.

What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

The InChIKey is UXDUZKROLZCVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-28-8-9-32-18-10-13(6-7-17(18)28)33(30,31)27-16-5-3-4-14(20(16)23)15-11-29(2)22-19(15)21(24)25-12-26-22/h3-7,10-12,27H,8-9H2,1-2H3,(H2,24,25,26).

What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 468.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 138743121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).