2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide

C30H33ClFN5O5 — CID 129078369

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide (PubChem CID 129078369) has the molecular formula C30H33ClFN5O5 and a molecular weight of 598.08 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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide
• PubChem CID: 129078369
• Molecular Formula: C30H33ClFN5O5
• Molecular Weight: 598.08 g/mol
• Exact Mass: 597.22
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide
• SMILES: CCOc1cc(F)cc(C(NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1
• InChI: InChI=1S/C30H33ClFN5O5/c1-3-42-23-11-20(10-21(32)13-23)27(17(2)38)35-26(39)16-37-15-19-5-4-18(12-24(19)29(37)40)28-25(31)14-33-30(36-28)34-22-6-8-41-9-7-22/h4-5,10-14,17,22,27,38H,3,6-9,15-16H2,1-2H3,(H,35,39)(H,33,34,36)
• InChIKey: BIELJGLWFXWMGT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.08
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide (CID 129078369) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-ethoxy-5-fluorophenyl)-2-hydroxypropyl]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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide is CCOc1cc(F)cc(C(NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide?

The InChIKey is BIELJGLWFXWMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O5/c1-3-42-23-11-20(10-21(32)13-23)27(17(2)38)35-26(39)16-37-15-19-5-4-18(12-24(19)29(37)40)28-25(31)14-33-30(36-28)34-22-6-8-41-9-7-22/h4-5,10-14,17,22,27,38H,3,6-9,15-16H2,1-2H3,(H,35,39)(H,33,34,36).

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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide has a molecular weight of 598.08 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 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-ethoxy-5-fluorophenyl)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 129078369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).