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

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

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Related Compounds

7-(3-chlorophenyl)-N-(3,5-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46290460
N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50765490
1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 17017551
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451
4-[C-[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]carbonohydrazonoyl]-2,6-dimethylphenol
CID 154067833
7-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46290375
N-(2-chloro-4-fluorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50765472
N-(3-chlorophenyl)-7-(furan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 16627255
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 46290431
N-[5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 154856749

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).