2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide

C26H25ClN6O3 — CID 129078344

About 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide

2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 129078344) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
• PubChem CID: 129078344
• Molecular Formula: C26H25ClN6O3
• Molecular Weight: 504.98 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
• SMILES: COc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NCCC#N)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C26H25ClN6O3/c1-16(17-5-3-6-20(11-17)36-2)31-23(34)15-33-14-19-8-7-18(12-21(19)25(33)35)24-22(27)13-30-26(32-24)29-10-4-9-28/h3,5-8,11-13,16H,4,10,14-15H2,1-2H3,(H,31,34)(H,29,30,32)/t16-/m1/s1
• InChIKey: YLBYENQUPANEOQ-MRXNPFEDSA-N
• XLogP: 3.96
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.98
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (CID 129078344) is 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@@H](C)NC(=O)CN2Cc3ccc(-c4nc(NCCC#N)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?

The InChIKey is YLBYENQUPANEOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-16(17-5-3-6-20(11-17)36-2)31-23(34)15-33-14-19-8-7-18(12-21(19)25(33)35)24-22(27)13-30-26(32-24)29-10-4-9-28/h3,5-8,11-13,16H,4,10,14-15H2,1-2H3,(H,31,34)(H,29,30,32)/t16-/m1/s1.

What are the key properties of 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?

2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 504.98 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129078344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).