2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide

C22H26ClN5O3 — CID 147169241

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C22H26ClN5O3/c1-3-27(2)19(29)13-28-12-15-5-4-14(10-17(15)21(28)30)20-18(23)11-24-22(26-20)25-16-6-8-31-9-7-16/h4-5,10-11,16H,3,6-9,12-13H2,1-2H3,(H,24,25,26)
InChIKeyBXKAQKMSACBTBJ-UHFFFAOYSA-N
MW443.94 g/mol
LogP2.82
Rot. Bonds6

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide (PubChem CID 147169241) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
PubChem CID147169241
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C22H26ClN5O3/c1-3-27(2)19(29)13-28-12-15-5-4-14(10-17(15)21(28)30)20-18(23)11-24-22(26-20)25-16-6-8-31-9-7-16/h4-5,10-11,16H,3,6-9,12-13H2,1-2H3,(H,24,25,26)
InChIKeyBXKAQKMSACBTBJ-UHFFFAOYSA-N
XLogP2.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 129078278
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 129053272
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylacetamide
CID 129053384
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 129053407
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-3,3-dimethylbutan-2-yl)acetamide
CID 129077937
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
CID 129077288
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 129077791
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 129077735
2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 129077872
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
CID 129053529
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-phenylbutan-2-yl)acetamide
CID 129078347
2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 137478569

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide (CID 147169241) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide?
The InChIKey is BXKAQKMSACBTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-3-27(2)19(29)13-28-12-15-5-4-14(10-17(15)21(28)30)20-18(23)11-24-22(26-20)25-16-6-8-31-9-7-16/h4-5,10-11,16H,3,6-9,12-13H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide has a molecular weight of 443.94 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 147169241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).