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]isoquinoline-1,3,4-trione

C39H38F3N7O5 — CID 155582717

IUPAC8-[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]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3ccccc3CCOCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cccc2C1=O
InChIInChI=1S/C39H38F3N7O5/c40-39(41,42)13-14-43-38-45-23-30-29(22-44-35(30)46-38)26-10-8-25(9-11-26)24-49-17-15-48(16-18-49)19-21-53-20-12-27-4-1-2-6-31(27)54-32-7-3-5-28-33(32)36(51)47-37(52)34(28)50/h1-11,22-23H,12-21,24H2,(H,47,51,52)(H2,43,44,45,46)
InChIKeyYYVRIJREMUTZFI-UHFFFAOYSA-N
MW741.77 g/mol
LogP5.61
Rot. Bonds14

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]isoquinoline-1,3,4-trione

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]isoquinoline-1,3,4-trione (PubChem CID 155582717) has the molecular formula C39H38F3N7O5 and a molecular weight of 741.77 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]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name8-[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]isoquinoline-1,3,4-trione
PubChem CID155582717
Molecular FormulaC39H38F3N7O5
Molecular Weight741.77 g/mol
Exact Mass741.29
IUPAC Name8-[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]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3ccccc3CCOCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cccc2C1=O
InChIInChI=1S/C39H38F3N7O5/c40-39(41,42)13-14-43-38-45-23-30-29(22-44-35(30)46-38)26-10-8-25(9-11-26)24-49-17-15-48(16-18-49)19-21-53-20-12-27-4-1-2-6-31(27)54-32-7-3-5-28-33(32)36(51)47-37(52)34(28)50/h1-11,22-23H,12-21,24H2,(H,47,51,52)(H2,43,44,45,46)
InChIKeyYYVRIJREMUTZFI-UHFFFAOYSA-N
XLogP5.61
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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]isoquinoline-1,3,4-trione with MolForge

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Related Compounds

CID 166632153
CID 166632153
CID 168277351
CID 168277351
CID 177643141
CID 177643141
CID 177644044
CID 177644044
CID 178297503
CID 178297503
CID 143310871
CID 143310871
CID 143310881
CID 143310881
CID 146320448
CID 146320448
CID 155582426
CID 155582426
CID 155582443
CID 155582443
CID 155582450
CID 155582450
CID 155582463
CID 155582463

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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione (CID 155582717) 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]isoquinoline-1,3,4-trione.
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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione is O=C1NC(=O)c2c(Oc3ccccc3CCOCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cccc2C1=O.
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]isoquinoline-1,3,4-trione?
The InChIKey is YYVRIJREMUTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N7O5/c40-39(41,42)13-14-43-38-45-23-30-29(22-44-35(30)46-38)26-10-8-25(9-11-26)24-49-17-15-48(16-18-49)19-21-53-20-12-27-4-1-2-6-31(27)54-32-7-3-5-28-33(32)36(51)47-37(52)34(28)50/h1-11,22-23H,12-21,24H2,(H,47,51,52)(H2,43,44,45,46).
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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione has a molecular weight of 741.77 g/mol, XLogP of 5.61, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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]isoquinoline-1,3,4-trione is sourced from PubChem (CID 155582717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).