ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate

C25H30FN5O2S — CID 146523338

About ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate

ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate (PubChem CID 146523338) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
• PubChem CID: 146523338
• Molecular Formula: C25H30FN5O2S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.21
• IUPAC Name: ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
• SMILES: CCOC(=O)[C@H](C)[C@@H](C)n1cc(CCCCSC)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
• InChI: InChI=1S/C25H30FN5O2S/c1-5-33-25(32)15(2)16(3)31-14-17(8-6-7-9-34-4)20-12-29-23(30-24(20)31)21-13-28-22-19(21)10-18(26)11-27-22/h10-16H,5-9H2,1-4H3,(H,27,28)/t15-,16-/m1/s1
• InChIKey: WTLYMACQUTYRES-HZPDHXFCSA-N
• XLogP: 5.56
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?

The IUPAC name of ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate (CID 146523338) is ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate.

What is the SMILES notation for ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?

The canonical SMILES for ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate is CCOC(=O)[C@H](C)[C@@H](C)n1cc(CCCCSC)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.

What is the InChIKey of ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?

The InChIKey is WTLYMACQUTYRES-HZPDHXFCSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-5-33-25(32)15(2)16(3)31-14-17(8-6-7-9-34-4)20-12-29-23(30-24(20)31)21-13-28-22-19(21)10-18(26)11-27-22/h10-16H,5-9H2,1-4H3,(H,27,28)/t15-,16-/m1/s1.

What are the key properties of ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate?

ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate has a molecular weight of 483.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate is sourced from PubChem (CID 146523338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).