(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide

C27H27ClN8O3 — CID 129077352

About (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide (PubChem CID 129077352) has the molecular formula C27H27ClN8O3 and a molecular weight of 547.02 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
• PubChem CID: 129077352
• Molecular Formula: C27H27ClN8O3
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.19
• IUPAC Name: (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)c5)ncc4Cl)cc3C2=O)n1
• InChI: InChI=1S/C27H27ClN8O3/c1-15-5-4-6-22(31-15)23(14-37)33-25(38)16(2)36-12-18-8-7-17(9-20(18)26(36)39)24-21(28)11-29-27(34-24)32-19-10-30-35(3)13-19/h4-11,13,16,23,37H,12,14H2,1-3H3,(H,33,38)(H,29,32,34)/t16-,23-/m1/s1
• InChIKey: GZDUMVNEOJAXED-WAIKUNEKSA-N
• XLogP: 3.17
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?

The IUPAC name of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide (CID 129077352) is (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide.

What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?

The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)c5)ncc4Cl)cc3C2=O)n1.

What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?

The InChIKey is GZDUMVNEOJAXED-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H27ClN8O3/c1-15-5-4-6-22(31-15)23(14-37)33-25(38)16(2)36-12-18-8-7-17(9-20(18)26(36)39)24-21(28)11-29-27(34-24)32-19-10-30-35(3)13-19/h4-11,13,16,23,37H,12,14H2,1-3H3,(H,33,38)(H,29,32,34)/t16-,23-/m1/s1.

What are the key properties of (2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide?

(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide has a molecular weight of 547.02 g/mol, XLogP of 3.17, 8 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-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129077352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).