4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C25H30FN7O3S — CID 118288762

About 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288762) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 118288762
• Molecular Formula: C25H30FN7O3S
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H30FN7O3S/c1-5-36-24-19-10-13-32(37(34,35)18-8-6-16(2)7-9-18)23(19)29-25(30-24)28-21-14-27-33(17(21)3)22-11-12-31(4)15-20(22)26/h6-10,13-14,20,22H,5,11-12,15H2,1-4H3,(H,28,29,30)
• InChIKey: AFSVHCIYOHPFOS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288762) is 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(C3CCN(C)CC3F)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is AFSVHCIYOHPFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-5-36-24-19-10-13-32(37(34,35)18-8-6-16(2)7-9-18)23(19)29-25(30-24)28-21-14-27-33(17(21)3)22-11-12-31(4)15-20(22)26/h6-10,13-14,20,22H,5,11-12,15H2,1-4H3,(H,28,29,30).

What are the key properties of 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?

4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 527.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[1-(3-fluoro-1-methylpiperidin-4-yl)-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).