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

C28H29N7O3 — CID 129077867

IUPAC(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)c1
InChIInChI=1S/C28H29N7O3/c1-17-5-4-6-19(13-17)24(16-36)31-26(37)18(2)35-15-21-8-7-20(14-22(21)27(35)38)23-9-11-29-28(32-23)33-25-10-12-30-34(25)3/h4-14,18,24,36H,15-16H2,1-3H3,(H,31,37)(H,29,32,33)/t18-,24-/m1/s1
InChIKeyQDLHPIQYGMVWFN-HOYKHHGWSA-N
MW511.59 g/mol
LogP3.12
Rot. Bonds8

About (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)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-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 129077867) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)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-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID129077867
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4ccnc(Nc5ccnn5C)n4)cc3C2=O)c1
InChIInChI=1S/C28H29N7O3/c1-17-5-4-6-19(13-17)24(16-36)31-26(37)18(2)35-15-21-8-7-20(14-22(21)27(35)38)23-9-11-29-28(32-23)33-25-10-12-30-34(25)3/h4-14,18,24,36H,15-16H2,1-3H3,(H,31,37)(H,29,32,33)/t18-,24-/m1/s1
InChIKeyQDLHPIQYGMVWFN-HOYKHHGWSA-N
XLogP3.12
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)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-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 129077867) is (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)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-methylphenyl)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-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is Cc1cccc([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-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is QDLHPIQYGMVWFN-HOYKHHGWSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-5-4-6-19(13-17)24(16-36)31-26(37)18(2)35-15-21-8-7-20(14-22(21)27(35)38)23-9-11-29-28(32-23)33-25-10-12-30-34(25)3/h4-14,18,24,36H,15-16H2,1-3H3,(H,31,37)(H,29,32,33)/t18-,24-/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)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-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 511.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 129077867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).