ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate

C30H30FN7O4S — CID 130226496

About ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate

ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate (PubChem CID 130226496) has the molecular formula C30H30FN7O4S and a molecular weight of 603.68 g/mol. Its IUPAC name is ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate
• PubChem CID: 130226496
• Molecular Formula: C30H30FN7O4S
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.21
• IUPAC Name: ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate
• SMILES: CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1
• InChI: InChI=1S/C30H30FN7O4S/c1-5-42-26(39)14-25(30(3,4)24-8-6-7-13-33-24)36-28-23(31)16-34-27(37-28)22-17-38(29-21(22)15-32-18-35-29)43(40,41)20-11-9-19(2)10-12-20/h6-13,15-18,25H,5,14H2,1-4H3,(H,34,36,37)
• InChIKey: ATBXPYKLIPAOJP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 141.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate?

The IUPAC name of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate (CID 130226496) is ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate.

What is the SMILES notation for ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate?

The canonical SMILES for ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate is CCOC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1.

What is the InChIKey of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate?

The InChIKey is ATBXPYKLIPAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O4S/c1-5-42-26(39)14-25(30(3,4)24-8-6-7-13-33-24)36-28-23(31)16-34-27(37-28)22-17-38(29-21(22)15-32-18-35-29)43(40,41)20-11-9-19(2)10-12-20/h6-13,15-18,25H,5,14H2,1-4H3,(H,34,36,37).

What are the key properties of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate?

ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate has a molecular weight of 603.68 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]amino]-4-methyl-4-pyridin-2-ylpentanoate is sourced from PubChem (CID 130226496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).