N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide

C24H21ClF3N5O3 — CID 56849847

About N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide (PubChem CID 56849847) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide
• PubChem CID: 56849847
• Molecular Formula: C24H21ClF3N5O3
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide
• SMILES: CN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)C(=O)CO
• InChI: InChI=1S/C24H21ClF3N5O3/c1-32(21(35)13-34)9-10-33-8-7-19-22(33)23(30-14-29-19)31-16-5-6-20(18(25)12-16)36-17-4-2-3-15(11-17)24(26,27)28/h2-8,11-12,14,34H,9-10,13H2,1H3,(H,29,30,31)
• InChIKey: LOFBARGGJCBDJT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide (CID 56849847) is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide is CN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)C(=O)CO.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide?

The InChIKey is LOFBARGGJCBDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-32(21(35)13-34)9-10-33-8-7-19-22(33)23(30-14-29-19)31-16-5-6-20(18(25)12-16)36-17-4-2-3-15(11-17)24(26,27)28/h2-8,11-12,14,34H,9-10,13H2,1H3,(H,29,30,31).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide?

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide has a molecular weight of 519.91 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 56849847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).