1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone

C27H32FN9O2 — CID 59244262

About 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 59244262) has the molecular formula C27H32FN9O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 59244262
• Molecular Formula: C27H32FN9O2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.27
• IUPAC Name: 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2ccc(F)c(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1
• InChI: InChI=1S/C27H32FN9O2/c1-18(38)35-8-6-34(7-9-35)17-19-2-3-22(28)23(14-19)37-5-4-21-24(20-15-30-26(29)31-16-20)32-27(33-25(21)37)36-10-12-39-13-11-36/h2-3,14-16H,4-13,17H2,1H3,(H2,29,30,31)
• InChIKey: JDVYMXZWOAYMCQ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	1.85
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 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone (CID 59244262) is 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(F)c(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1.

What is the InChIKey of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is JDVYMXZWOAYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O2/c1-18(38)35-8-6-34(7-9-35)17-19-2-3-22(28)23(14-19)37-5-4-21-24(20-15-30-26(29)31-16-20)32-27(33-25(21)37)36-10-12-39-13-11-36/h2-3,14-16H,4-13,17H2,1H3,(H2,29,30,31).

What are the key properties of 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 533.61 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorophenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59244262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).