4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

C26H22F3N5O5 — CID 67385628

About 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67385628) has the molecular formula C26H22F3N5O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 67385628
• Molecular Formula: C26H22F3N5O5
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.16
• IUPAC Name: 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(C(=O)N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H21N5O3.C2HF3O2/c25-15-16-4-6-17(7-5-16)23(31)29-9-8-20-21(18-2-1-3-19(30)14-18)26-24(27-22(20)29)28-10-12-32-13-11-28;3-2(4,5)1(6)7/h1-7,14,30H,8-13H2;(H,6,7)
• InChIKey: KRTLTURGGPMTSZ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 67385628) is 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(C(=O)N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is KRTLTURGGPMTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3.C2HF3O2/c25-15-16-4-6-17(7-5-16)23(31)29-9-8-20-21(18-2-1-3-19(30)14-18)26-24(27-22(20)29)28-10-12-32-13-11-28;3-2(4,5)1(6)7/h1-7,14,30H,8-13H2;(H,6,7).

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

4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 541.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).