1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone

C22H19ClN4O — CID 46290443

IUPAC1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O/c1-13-14(2)27(19-6-4-5-17(23)11-19)22-20(13)21(24-12-25-22)26-18-9-7-16(8-10-18)15(3)28/h4-12H,1-3H3,(H,24,25,26)
InChIKeyFSZRDJGDESBIRP-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.64
Rot. Bonds4

About 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 46290443) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID46290443
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN4O/c1-13-14(2)27(19-6-4-5-17(23)11-19)22-20(13)21(24-12-25-22)26-18-9-7-16(8-10-18)15(3)28/h4-12H,1-3H3,(H,24,25,26)
InChIKeyFSZRDJGDESBIRP-UHFFFAOYSA-N
XLogP5.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone (CID 46290443) is 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc3c2c(C)c(C)n3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is FSZRDJGDESBIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-13-14(2)27(19-6-4-5-17(23)11-19)22-20(13)21(24-12-25-22)26-18-9-7-16(8-10-18)15(3)28/h4-12H,1-3H3,(H,24,25,26).
What are the key properties of 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 390.87 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 46290443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).