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

C27H23F3N4O5S — CID 67386035

About 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid

1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 67386035) has the molecular formula C27H23F3N4O5S and a molecular weight of 572.57 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67386035
• Molecular Formula: C27H23F3N4O5S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.13
• IUPAC Name: 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc2ccccc2s1)N1CCc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C25H22N4O3S.C2HF3O2/c30-18-6-3-5-17(14-18)22-19-8-9-29(23(19)27-25(26-22)28-10-12-32-13-11-28)24(31)21-15-16-4-1-2-7-20(16)33-21;3-2(4,5)1(6)7/h1-7,14-15,30H,8-13H2;(H,6,7)
• InChIKey: LHQGZMACWHEQKV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 67386035) is 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc2ccccc2s1)N1CCc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.

What is the InChIKey of 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is LHQGZMACWHEQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S.C2HF3O2/c30-18-6-3-5-17(14-18)22-19-8-9-29(23(19)27-25(26-22)28-10-12-32-13-11-28)24(31)21-15-16-4-1-2-7-20(16)33-21;3-2(4,5)1(6)7/h1-7,14-15,30H,8-13H2;(H,6,7).

What are the key properties of 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid?

1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 572.57 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-yl-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67386035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).