[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C23H21F3N4O5S — CID 67385871

About [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 67385871) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67385871
• Molecular Formula: C23H21F3N4O5S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.12
• IUPAC Name: [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C21H20N4O3S.C2HF3O2/c26-15-4-1-3-14(13-15)18-16-6-7-25(20(27)17-5-2-12-29-17)19(16)23-21(22-18)24-8-10-28-11-9-24;3-2(4,5)1(6)7/h1-5,12-13,26H,6-11H2;(H,6,7)
• InChIKey: COUYSGRAFODUNV-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 67385871) is [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CCc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.

What is the InChIKey of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is COUYSGRAFODUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S.C2HF3O2/c26-15-4-1-3-14(13-15)18-16-6-7-25(20(27)17-5-2-12-29-17)19(16)23-21(22-18)24-8-10-28-11-9-24;3-2(4,5)1(6)7/h1-5,12-13,26H,6-11H2;(H,6,7).

What are the key properties of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?

[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 522.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).