[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone

C25H27FN8O3 — CID 59244360

About [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone

[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone (PubChem CID 59244360) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone
• PubChem CID: 59244360
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCOCC3)cc2F)cn1
• InChI: InChI=1S/C25H27FN8O3/c26-19-13-16(23(35)32-5-9-36-10-6-32)1-2-20(19)34-4-3-18-21(17-14-28-24(27)29-15-17)30-25(31-22(18)34)33-7-11-37-12-8-33/h1-2,13-15H,3-12H2,(H2,27,28,29)
• InChIKey: KQFMAOYLUCFTTP-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 122.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone (CID 59244360) is [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCOCC3)cc2F)cn1.

What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone?

The InChIKey is KQFMAOYLUCFTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c26-19-13-16(23(35)32-5-9-36-10-6-32)1-2-20(19)34-4-3-18-21(17-14-28-24(27)29-15-17)30-25(31-22(18)34)33-7-11-37-12-8-33/h1-2,13-15H,3-12H2,(H2,27,28,29).

What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone?

[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone has a molecular weight of 506.54 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59244360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).