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

C30H30ClN7O3 — CID 129078082

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide (PubChem CID 129078082) has the molecular formula C30H30ClN7O3 and a molecular weight of 572.07 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-(3-imidazol-1-ylphenyl)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-(3-imidazol-1-ylphenyl)ethyl]acetamide
• PubChem CID: 129078082
• Molecular Formula: C30H30ClN7O3
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
• SMILES: CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(-n2ccnc2)c1
• InChI: InChI=1S/C30H30ClN7O3/c1-19(20-3-2-4-24(13-20)37-10-9-32-18-37)34-27(39)17-38-16-22-6-5-21(14-25(22)29(38)40)28-26(31)15-33-30(36-28)35-23-7-11-41-12-8-23/h2-6,9-10,13-15,18-19,23H,7-8,11-12,16-17H2,1H3,(H,34,39)(H,33,35,36)
• InChIKey: NOKAPGNBCBMVJD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	4.41
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-(3-imidazol-1-ylphenyl)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-(3-imidazol-1-ylphenyl)ethyl]acetamide (CID 129078082) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-imidazol-1-ylphenyl)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-(3-imidazol-1-ylphenyl)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-(3-imidazol-1-ylphenyl)ethyl]acetamide is CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(-n2ccnc2)c1.

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

The InChIKey is NOKAPGNBCBMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3/c1-19(20-3-2-4-24(13-20)37-10-9-32-18-37)34-27(39)17-38-16-22-6-5-21(14-25(22)29(38)40)28-26(31)15-33-30(36-28)35-23-7-11-41-12-8-23/h2-6,9-10,13-15,18-19,23H,7-8,11-12,16-17H2,1H3,(H,34,39)(H,33,35,36).

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-(3-imidazol-1-ylphenyl)ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide has a molecular weight of 572.07 g/mol, XLogP of 4.41, 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-(3-imidazol-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 129078082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).