N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

C28H33FN6O3S — CID 138707691

About N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 138707691) has the molecular formula C28H33FN6O3S and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
• PubChem CID: 138707691
• Molecular Formula: C28H33FN6O3S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C(C)C)CC4)c4ncnc(N)c34)c2F)cc1C
• InChI: InChI=1S/C28H33FN6O3S/c1-17(2)34-12-10-19(11-13-34)35-15-22(25-27(30)31-16-32-28(25)35)21-6-5-7-23(26(21)29)33-39(36,37)20-8-9-24(38-4)18(3)14-20/h5-9,14-17,19,33H,10-13H2,1-4H3,(H2,30,31,32)
• InChIKey: LMPPCGCDLFSEFL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?

The IUPAC name of N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 138707691) is N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C(C)C)CC4)c4ncnc(N)c34)c2F)cc1C.

What is the InChIKey of N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?

The InChIKey is LMPPCGCDLFSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O3S/c1-17(2)34-12-10-19(11-13-34)35-15-22(25-27(30)31-16-32-28(25)35)21-6-5-7-23(26(21)29)33-39(36,37)20-8-9-24(38-4)18(3)14-20/h5-9,14-17,19,33H,10-13H2,1-4H3,(H2,30,31,32).

What are the key properties of N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?

N-[3-[4-amino-7-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 4.98, 7 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-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 138707691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).