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

C37H41FN8O5S — CID 130398355

IUPAC[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C37H41FN8O5S/c1-23-9-13-28(14-10-23)52(48,49)46-21-29(32-35(41-22-42-36(32)46)39-19-25-11-12-27(50-2)18-31(25)51-3)33-40-20-30(38)34(44-33)43-26-8-6-7-24(17-26)37(47)45-15-4-5-16-45/h9-14,18,20-22,24,26H,4-8,15-17,19H2,1-3H3,(H,39,41,42)(H,40,43,44)/t24-,26+/m0/s1
InChIKeyYGQASRSFNQVGHL-AZGAKELHSA-N
MW728.85 g/mol
LogP5.80
Rot. Bonds11

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

[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 130398355) has the molecular formula C37H41FN8O5S and a molecular weight of 728.85 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID130398355
Molecular FormulaC37H41FN8O5S
Molecular Weight728.85 g/mol
Exact Mass728.29
IUPAC Name[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C37H41FN8O5S/c1-23-9-13-28(14-10-23)52(48,49)46-21-29(32-35(41-22-42-36(32)46)39-19-25-11-12-27(50-2)18-31(25)51-3)33-40-20-30(38)34(44-33)43-26-8-6-7-24(17-26)37(47)45-15-4-5-16-45/h9-14,18,20-22,24,26H,4-8,15-17,19H2,1-3H3,(H,39,41,42)(H,40,43,44)/t24-,26+/m0/s1
InChIKeyYGQASRSFNQVGHL-AZGAKELHSA-N
XLogP5.80
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 130398355) is [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is COc1ccc(CNc2ncnc3c2c(-c2ncc(F)c(N[C@@H]4CCC[C@H](C(=O)N5CCCC5)C4)n2)cn3S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YGQASRSFNQVGHL-AZGAKELHSA-N. The full InChI is InChI=1S/C37H41FN8O5S/c1-23-9-13-28(14-10-23)52(48,49)46-21-29(32-35(41-22-42-36(32)46)39-19-25-11-12-27(50-2)18-31(25)51-3)33-40-20-30(38)34(44-33)43-26-8-6-7-24(17-26)37(47)45-15-4-5-16-45/h9-14,18,20-22,24,26H,4-8,15-17,19H2,1-3H3,(H,39,41,42)(H,40,43,44)/t24-,26+/m0/s1.
What are the key properties of [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone?
[(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 728.85 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[2-[4-[(2,4-dimethoxyphenyl)methylamino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 130398355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).