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

C29H29ClFN7O4 — CID 129078145

IUPAC(2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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(Nc5cnc(C)n5C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H29ClFN7O4/c1-15(27(40)34-24(14-39)19-7-20(31)10-21(8-19)42-4)38-13-18-6-5-17(9-22(18)28(38)41)26-23(30)11-33-29(36-26)35-25-12-32-16(2)37(25)3/h5-12,15,24,39H,13-14H2,1-4H3,(H,34,40)(H,33,35,36)/t15-,24-/m1/s1
InChIKeyFBEYDOPRSPLYNU-OYLFLEFRSA-N
MW594.05 g/mol
LogP3.92
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078145) has the molecular formula C29H29ClFN7O4 and a molecular weight of 594.05 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078145
Molecular FormulaC29H29ClFN7O4
Molecular Weight594.05 g/mol
Exact Mass593.20
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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(Nc5cnc(C)n5C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H29ClFN7O4/c1-15(27(40)34-24(14-39)19-7-20(31)10-21(8-19)42-4)38-13-18-6-5-17(9-22(18)28(38)41)26-23(30)11-33-29(36-26)35-25-12-32-16(2)37(25)3/h5-12,15,24,39H,13-14H2,1-4H3,(H,34,40)(H,33,35,36)/t15-,24-/m1/s1
InChIKeyFBEYDOPRSPLYNU-OYLFLEFRSA-N
XLogP3.92
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.05
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078145) is (2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-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(Nc5cnc(C)n5C)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is FBEYDOPRSPLYNU-OYLFLEFRSA-N. The full InChI is InChI=1S/C29H29ClFN7O4/c1-15(27(40)34-24(14-39)19-7-20(31)10-21(8-19)42-4)38-13-18-6-5-17(9-22(18)28(38)41)26-23(30)11-33-29(36-26)35-25-12-32-16(2)37(25)3/h5-12,15,24,39H,13-14H2,1-4H3,(H,34,40)(H,33,35,36)/t15-,24-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2,3-dimethylimidazol-4-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-[(2,3-dimethylimidazol-4-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 594.05 g/mol, XLogP of 3.92, 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-[(2,3-dimethylimidazol-4-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 129078145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).