(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide

C31H30ClFN6O5 — CID 129078190

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide
SMILESCCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C31H30ClFN6O5/c1-4-44-23-10-20(9-21(33)12-23)26(16-40)37-29(41)17(2)39-15-19-6-5-18(11-24(19)30(39)42)28-25(32)14-35-31(38-28)36-22-7-8-34-27(13-22)43-3/h5-14,17,26,40H,4,15-16H2,1-3H3,(H,37,41)(H,34,35,36,38)/t17-,26-/m1/s1
InChIKeyPLADYLWAUQRZDP-WGDIFIGCSA-N
MW621.07 g/mol
LogP4.68
Rot. Bonds11

About (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078190) has the molecular formula C31H30ClFN6O5 and a molecular weight of 621.07 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide
PubChem CID129078190
Molecular FormulaC31H30ClFN6O5
Molecular Weight621.07 g/mol
Exact Mass620.20
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide
SMILESCCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C31H30ClFN6O5/c1-4-44-23-10-20(9-21(33)12-23)26(16-40)37-29(41)17(2)39-15-19-6-5-18(11-24(19)30(39)42)28-25(32)14-35-31(38-28)36-22-7-8-34-27(13-22)43-3/h5-14,17,26,40H,4,15-16H2,1-3H3,(H,37,41)(H,34,35,36,38)/t17-,26-/m1/s1
InChIKeyPLADYLWAUQRZDP-WGDIFIGCSA-N
XLogP4.68
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.07
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-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-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide (CID 129078190) is (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide is CCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(OC)c5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?
The InChIKey is PLADYLWAUQRZDP-WGDIFIGCSA-N. The full InChI is InChI=1S/C31H30ClFN6O5/c1-4-44-23-10-20(9-21(33)12-23)26(16-40)37-29(41)17(2)39-15-19-6-5-18(11-24(19)30(39)42)28-25(32)14-35-31(38-28)36-22-7-8-34-27(13-22)43-3/h5-14,17,26,40H,4,15-16H2,1-3H3,(H,37,41)(H,34,35,36,38)/t17-,26-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 621.07 g/mol, XLogP of 4.68, 11 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-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).