Ulixertinib

C₂₁H₂₂Cl₂N₄O₂ — CID 11719003

About Ulixertinib

Ulixertinib (PubChem CID 11719003) has the molecular formula C₂₁H₂₂Cl₂N₄O₂ and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: Ulixertinib
• PubChem CID: 11719003
• Molecular Formula: C₂₁H₂₂Cl₂N₄O₂
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.11
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1
• InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
• XLogP: 4.67
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Ulixertinib?

The IUPAC name of Ulixertinib (CID 11719003) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for Ulixertinib?

The canonical SMILES for Ulixertinib is CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of Ulixertinib?

The InChIKey is KSERXGMCDHOLSS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1.

What are the key properties of Ulixertinib?

Ulixertinib has a molecular weight of 433.34 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ulixertinib is sourced from PubChem (CID 11719003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11719003 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.