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

C28H29F3N6O5 — CID 67385114

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

(3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 67385114) has the molecular formula C28H29F3N6O5 and a molecular weight of 586.57 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67385114
• Molecular Formula: C28H29F3N6O5
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.22
• IUPAC Name: (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1)N1CCC(O)C1
• InChI: InChI=1S/C26H28N6O3.C2HF3O2/c33-21-6-10-31(17-21)25(34)19-3-1-2-18(16-19)23-22-7-11-32(20-4-8-27-9-5-20)24(22)29-26(28-23)30-12-14-35-15-13-30;3-2(4,5)1(6)7/h1-5,8-9,16,21,33H,6-7,10-15,17H2;(H,6,7)
• InChIKey: FKTBOJMQSZJYHG-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 67385114) is (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1)N1CCC(O)C1.

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

The InChIKey is FKTBOJMQSZJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C2HF3O2/c33-21-6-10-31(17-21)25(34)19-3-1-2-18(16-19)23-22-7-11-32(20-4-8-27-9-5-20)24(22)29-26(28-23)30-12-14-35-15-13-30;3-2(4,5)1(6)7/h1-5,8-9,16,21,33H,6-7,10-15,17H2;(H,6,7).

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

(3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 586.57 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).