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

C25H30FN7O3S — CID 118288713

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

4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288713) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 118288713
• Molecular Formula: C25H30FN7O3S
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.21
• IUPAC Name: 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCOc1nc(Nc2cnn(CCN3CC[C@@H](F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H30FN7O3S/c1-4-36-24-21-10-12-33(37(34,35)20-7-5-17(2)6-8-20)23(21)29-25(30-24)28-22-15-27-32(18(22)3)14-13-31-11-9-19(26)16-31/h5-8,10,12,15,19H,4,9,11,13-14,16H2,1-3H3,(H,28,29,30)/t19-/m1/s1
• InChIKey: YDUSOGJUJUIPKN-LJQANCHMSA-N
• XLogP: 3.67
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288713) is 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

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

The canonical SMILES for 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(CCN3CC[C@@H](F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is YDUSOGJUJUIPKN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-4-36-24-21-10-12-33(37(34,35)20-7-5-17(2)6-8-20)23(21)29-25(30-24)28-22-15-27-32(18(22)3)14-13-31-11-9-19(26)16-31/h5-8,10,12,15,19H,4,9,11,13-14,16H2,1-3H3,(H,28,29,30)/t19-/m1/s1.

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

4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-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 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).