2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide

C31H32ClN7O3 — CID 129078040

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 129078040) has the molecular formula C31H32ClN7O3 and a molecular weight of 586.10 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide
• PubChem CID: 129078040
• Molecular Formula: C31H32ClN7O3
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide
• SMILES: Cc1nccn1-c1ccc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1
• InChI: InChI=1S/C31H32ClN7O3/c1-19(21-5-7-25(8-6-21)39-12-11-33-20(39)2)35-28(40)18-38-17-23-4-3-22(15-26(23)30(38)41)29-27(32)16-34-31(37-29)36-24-9-13-42-14-10-24/h3-8,11-12,15-16,19,24H,9-10,13-14,17-18H2,1-2H3,(H,35,40)(H,34,36,37)
• InChIKey: QEPNNLMUYWSSEM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide (CID 129078040) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide is Cc1nccn1-c1ccc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cc1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide?

The InChIKey is QEPNNLMUYWSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O3/c1-19(21-5-7-25(8-6-21)39-12-11-33-20(39)2)35-28(40)18-38-17-23-4-3-22(15-26(23)30(38)41)29-27(32)16-34-31(37-29)36-24-9-13-42-14-10-24/h3-8,11-12,15-16,19,24H,9-10,13-14,17-18H2,1-2H3,(H,35,40)(H,34,36,37).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 586.10 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 129078040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).