2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide

C29H23FN8O5 — CID 129142578

About 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide

2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide (PubChem CID 129142578) has the molecular formula C29H23FN8O5 and a molecular weight of 582.55 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
• PubChem CID: 129142578
• Molecular Formula: C29H23FN8O5
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
• SMILES: O=C(CNC(O)CN1C(=O)c2ccccc2C1=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
• InChI: InChI=1S/C29H23FN8O5/c30-20-8-4-1-5-17(20)15-38-23(21-10-12-43-36-21)13-22(35-38)27-31-11-9-24(34-27)33-25(39)14-32-26(40)16-37-28(41)18-6-2-3-7-19(18)29(37)42/h1-13,26,32,40H,14-16H2,(H,31,33,34,39)
• InChIKey: IBPXQAWMCCDAQR-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 168.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?

The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide (CID 129142578) is 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide.

What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?

The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide is O=C(CNC(O)CN1C(=O)c2ccccc2C1=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.

What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?

The InChIKey is IBPXQAWMCCDAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O5/c30-20-8-4-1-5-17(20)15-38-23(21-10-12-43-36-21)13-22(35-38)27-31-11-9-24(34-27)33-25(39)14-32-26(40)16-37-28(41)18-6-2-3-7-19(18)29(37)42/h1-13,26,32,40H,14-16H2,(H,31,33,34,39).

What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?

2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide has a molecular weight of 582.55 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]amino]-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 129142578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).