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

C28H31FN6O3S — CID 138707672

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

N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 138707672) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
• PubChem CID: 138707672
• Molecular Formula: C28H31FN6O3S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C5CC5)CC4)c4ncnc(N)c34)c2F)cc1C
• InChI: InChI=1S/C28H31FN6O3S/c1-17-14-20(8-9-24(17)38-2)39(36,37)33-23-5-3-4-21(26(23)29)22-15-35(28-25(22)27(30)31-16-32-28)19-10-12-34(13-11-19)18-6-7-18/h3-5,8-9,14-16,18-19,33H,6-7,10-13H2,1-2H3,(H2,30,31,32)
• InChIKey: LKKLKYAGHJPBHU-UHFFFAOYSA-N
• XLogP: 4.74
• 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	550.66
LogP ≤ 5	4.74
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-cyclopropylpiperidin-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-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 138707672) is N-[3-[4-amino-7-(1-cyclopropylpiperidin-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-cyclopropylpiperidin-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-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C5CC5)CC4)c4ncnc(N)c34)c2F)cc1C.

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

The InChIKey is LKKLKYAGHJPBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-17-14-20(8-9-24(17)38-2)39(36,37)33-23-5-3-4-21(26(23)29)22-15-35(28-25(22)27(30)31-16-32-28)19-10-12-34(13-11-19)18-6-7-18/h3-5,8-9,14-16,18-19,33H,6-7,10-13H2,1-2H3,(H2,30,31,32).

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

N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 550.66 g/mol, XLogP of 4.74, 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-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 138707672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).