[(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone

C29H32FN7O3S — CID 158867476

About [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone

[(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 158867476) has the molecular formula C29H32FN7O3S and a molecular weight of 577.69 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 158867476
• Molecular Formula: C29H32FN7O3S
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.23
• IUPAC Name: [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n3)c3c(N)ncnc32)cc1
• InChI: InChI=1S/C29H32FN7O3S/c1-18-7-9-21(10-8-18)41(39,40)37-16-22(25-26(31)33-17-34-28(25)37)27-32-15-23(30)24(35-27)14-19-5-4-6-20(13-19)29(38)36-11-2-3-12-36/h7-10,15-17,19-20H,2-6,11-14H2,1H3,(H2,31,33,34)/t19-,20+/m1/s1
• InChIKey: XQVAWRWYKFAUBT-UXHICEINSA-N
• XLogP: 4.13
• TPSA: 136.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 158867476) is [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n3)c3c(N)ncnc32)cc1.

What is the InChIKey of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

The InChIKey is XQVAWRWYKFAUBT-UXHICEINSA-N. The full InChI is InChI=1S/C29H32FN7O3S/c1-18-7-9-21(10-8-18)41(39,40)37-16-22(25-26(31)33-17-34-28(25)37)27-32-15-23(30)24(35-27)14-19-5-4-6-20(13-19)29(38)36-11-2-3-12-36/h7-10,15-17,19-20H,2-6,11-14H2,1H3,(H2,31,33,34)/t19-,20+/m1/s1.

What are the key properties of [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone?

[(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 577.69 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[2-[4-amino-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]methyl]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158867476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).