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[(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n3)c3c(N)ncnc32)cc1
InChIInChI=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
InChIKeyXQVAWRWYKFAUBT-UXHICEINSA-N
MW577.69 g/mol
LogP4.13
Rot. Bonds6

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 CID158867476
Molecular FormulaC29H32FN7O3S
Molecular Weight577.69 g/mol
Exact Mass577.23
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
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n3)c3c(N)ncnc32)cc1
InChIInChI=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
InChIKeyXQVAWRWYKFAUBT-UXHICEINSA-N
XLogP4.13
TPSA136.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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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).

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