(2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C28H29N7O4 — CID 129077322

IUPAC(2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)c1
InChIInChI=1S/C28H29N7O4/c1-17(26(37)31-24(16-36)18-5-4-6-21(13-18)39-3)35-15-20-8-7-19(14-22(20)27(35)38)23-9-11-29-28(32-23)33-25-10-12-30-34(25)2/h4-14,17,24,36H,15-16H2,1-3H3,(H,31,37)(H,29,32,33)/t17-,24-/m1/s1
InChIKeyZZPYRUBRYZRMQD-MZNJEOGPSA-N
MW527.59 g/mol
LogP2.82
Rot. Bonds9

About (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide

(2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 129077322) has the molecular formula C28H29N7O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID129077322
Molecular FormulaC28H29N7O4
Molecular Weight527.59 g/mol
Exact Mass527.23
IUPAC Name(2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)c1
InChIInChI=1S/C28H29N7O4/c1-17(26(37)31-24(16-36)18-5-4-6-21(13-18)39-3)35-15-20-8-7-19(14-22(20)27(35)38)23-9-11-29-28(32-23)33-25-10-12-30-34(25)2/h4-14,17,24,36H,15-16H2,1-3H3,(H,31,37)(H,29,32,33)/t17-,24-/m1/s1
InChIKeyZZPYRUBRYZRMQD-MZNJEOGPSA-N
XLogP2.82
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 129077322) is (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)c1.
What is the InChIKey of (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is ZZPYRUBRYZRMQD-MZNJEOGPSA-N. The full InChI is InChI=1S/C28H29N7O4/c1-17(26(37)31-24(16-36)18-5-4-6-21(13-18)39-3)35-15-20-8-7-19(14-22(20)27(35)38)23-9-11-29-28(32-23)33-25-10-12-30-34(25)2/h4-14,17,24,36H,15-16H2,1-3H3,(H,31,37)(H,29,32,33)/t17-,24-/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
(2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 527.59 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 129077322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).