(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C28H26ClFN6O4S — CID 129078281

IUPAC(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cc(C)ns5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C28H26ClFN6O4S/c1-14-6-24(41-35-14)33-28-31-11-22(29)25(34-28)16-4-5-17-12-36(27(39)21(17)9-16)15(2)26(38)32-23(13-37)18-7-19(30)10-20(8-18)40-3/h4-11,15,23,37H,12-13H2,1-3H3,(H,32,38)(H,31,33,34)/t15-,23-/m1/s1
InChIKeyOTAOMDBZXYJWMB-IQMFZBJNSA-N
MW597.07 g/mol
LogP4.65
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078281) has the molecular formula C28H26ClFN6O4S and a molecular weight of 597.07 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078281
Molecular FormulaC28H26ClFN6O4S
Molecular Weight597.07 g/mol
Exact Mass596.14
IUPAC Name(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cc(C)ns5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C28H26ClFN6O4S/c1-14-6-24(41-35-14)33-28-31-11-22(29)25(34-28)16-4-5-17-12-36(27(39)21(17)9-16)15(2)26(38)32-23(13-37)18-7-19(30)10-20(8-18)40-3/h4-11,15,23,37H,12-13H2,1-3H3,(H,32,38)(H,31,33,34)/t15-,23-/m1/s1
InChIKeyOTAOMDBZXYJWMB-IQMFZBJNSA-N
XLogP4.65
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.07
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078281) is (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cc(C)ns5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is OTAOMDBZXYJWMB-IQMFZBJNSA-N. The full InChI is InChI=1S/C28H26ClFN6O4S/c1-14-6-24(41-35-14)33-28-31-11-22(29)25(34-28)16-4-5-17-12-36(27(39)21(17)9-16)15(2)26(38)32-23(13-37)18-7-19(30)10-20(8-18)40-3/h4-11,15,23,37H,12-13H2,1-3H3,(H,32,38)(H,31,33,34)/t15-,23-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 597.07 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).