(2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

C30H30ClN5O4 — CID 175637223

IUPAC(2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CC(C#CO)C5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C30H30ClN5O4/c1-17-4-3-5-20(10-17)26(16-38)34-28(39)18(2)36-15-22-7-6-21(13-24(22)29(36)40)27-25(31)14-32-30(35-27)33-23-11-19(12-23)8-9-37/h3-7,10,13-14,18-19,23,26,37-38H,11-12,15-16H2,1-2H3,(H,34,39)(H,32,33,35)/t18-,19?,23?,26-/m1/s1
InChIKeyMPBYYIQMKZBTFM-FYDJNEFXSA-N
MW560.05 g/mol
LogP3.82
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (PubChem CID 175637223) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
PubChem CID175637223
Molecular FormulaC30H30ClN5O4
Molecular Weight560.05 g/mol
Exact Mass559.20
IUPAC Name(2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CC(C#CO)C5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C30H30ClN5O4/c1-17-4-3-5-20(10-17)26(16-38)34-28(39)18(2)36-15-22-7-6-21(13-24(22)29(36)40)27-25(31)14-32-30(35-27)33-23-11-19(12-23)8-9-37/h3-7,10,13-14,18-19,23,26,37-38H,11-12,15-16H2,1-2H3,(H,34,39)(H,32,33,35)/t18-,19?,23?,26-/m1/s1
InChIKeyMPBYYIQMKZBTFM-FYDJNEFXSA-N
XLogP3.82
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (CID 175637223) is (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CC(C#CO)C5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
The InChIKey is MPBYYIQMKZBTFM-FYDJNEFXSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-17-4-3-5-20(10-17)26(16-38)34-28(39)18(2)36-15-22-7-6-21(13-24(22)29(36)40)27-25(31)14-32-30(35-27)33-23-11-19(12-23)8-9-37/h3-7,10,13-14,18-19,23,26,37-38H,11-12,15-16H2,1-2H3,(H,34,39)(H,32,33,35)/t18-,19?,23?,26-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide has a molecular weight of 560.05 g/mol, XLogP of 3.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[[3-(2-hydroxyethynyl)cyclobutyl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 175637223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).