8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione

C39H40F3N7O4 — CID 155582758

About 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione

8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione (PubChem CID 155582758) has the molecular formula C39H40F3N7O4 and a molecular weight of 727.79 g/mol. Its IUPAC name is 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione
• PubChem CID: 155582758
• Molecular Formula: C39H40F3N7O4
• Molecular Weight: 727.79 g/mol
• Exact Mass: 727.31
• IUPAC Name: 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione
• SMILES: O=C1Cc2cccc(Oc3ccccc3CCOCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)c2C(=O)N1
• InChI: InChI=1S/C39H40F3N7O4/c40-39(41,42)13-14-43-38-45-24-31-30(23-44-36(31)47-38)27-10-8-26(9-11-27)25-49-17-15-48(16-18-49)19-21-52-20-12-28-4-1-2-6-32(28)53-33-7-3-5-29-22-34(50)46-37(51)35(29)33/h1-11,23-24H,12-22,25H2,(H,46,50,51)(H2,43,44,45,47)
• InChIKey: ASAILIRYOHYGEZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione?

The IUPAC name of 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione (CID 155582758) is 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione?

The canonical SMILES for 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione is O=C1Cc2cccc(Oc3ccccc3CCOCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)c2C(=O)N1.

What is the InChIKey of 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione?

The InChIKey is ASAILIRYOHYGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N7O4/c40-39(41,42)13-14-43-38-45-24-31-30(23-44-36(31)47-38)27-10-8-26(9-11-27)25-49-17-15-48(16-18-49)19-21-52-20-12-28-4-1-2-6-32(28)53-33-7-3-5-29-22-34(50)46-37(51)35(29)33/h1-11,23-24H,12-22,25H2,(H,46,50,51)(H2,43,44,45,47).

What are the key properties of 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione?

8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione has a molecular weight of 727.79 g/mol, XLogP of 5.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-[2-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 155582758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).