2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide

C26H26ClN5O3 — CID 129078223

About 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide (PubChem CID 129078223) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide
• PubChem CID: 129078223
• Molecular Formula: C26H26ClN5O3
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.17
• IUPAC Name: 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide
• SMILES: CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@@H](c2ccccc2)[C@@H](O)C2CC2)C3)n1
• InChI: InChI=1S/C26H26ClN5O3/c1-28-26-29-12-20(27)22(31-26)17-9-10-18-13-32(25(35)19(18)11-17)14-21(33)30-23(24(34)16-7-8-16)15-5-3-2-4-6-15/h2-6,9-12,16,23-24,34H,7-8,13-14H2,1H3,(H,30,33)(H,28,29,31)/t23-,24-/m0/s1
• InChIKey: BTWFUWKJAWXVNG-ZEQRLZLVSA-N
• XLogP: 3.42
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide (CID 129078223) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@@H](c2ccccc2)[C@@H](O)C2CC2)C3)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide?

The InChIKey is BTWFUWKJAWXVNG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-28-26-29-12-20(27)22(31-26)17-9-10-18-13-32(25(35)19(18)11-17)14-21(33)30-23(24(34)16-7-8-16)15-5-3-2-4-6-15/h2-6,9-12,16,23-24,34H,7-8,13-14H2,1H3,(H,30,33)(H,28,29,31)/t23-,24-/m0/s1.

What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide?

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide is sourced from PubChem (CID 129078223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).