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

C41H42F3N7O5 — CID 155582759

IUPAC8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3ccccc3CCCOCCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cccc2C1=O
InChIInChI=1S/C41H42F3N7O5/c42-41(43,44)15-16-45-40-47-25-32-31(24-46-37(32)48-40)28-13-11-27(12-14-28)26-51-20-18-50(19-21-51)17-5-23-55-22-4-7-29-6-1-2-9-33(29)56-34-10-3-8-30-35(34)38(53)49-39(54)36(30)52/h1-3,6,8-14,24-25H,4-5,7,15-23,26H2,(H,49,53,54)(H2,45,46,47,48)
InChIKeyKSILELLJOVXORY-UHFFFAOYSA-N
MW769.83 g/mol
LogP6.39
Rot. Bonds16

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

8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione (PubChem CID 155582759) has the molecular formula C41H42F3N7O5 and a molecular weight of 769.83 g/mol. Its IUPAC name is 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione
PubChem CID155582759
Molecular FormulaC41H42F3N7O5
Molecular Weight769.83 g/mol
Exact Mass769.32
IUPAC Name8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3ccccc3CCCOCCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cccc2C1=O
InChIInChI=1S/C41H42F3N7O5/c42-41(43,44)15-16-45-40-47-25-32-31(24-46-37(32)48-40)28-13-11-27(12-14-28)26-51-20-18-50(19-21-51)17-5-23-55-22-4-7-29-6-1-2-9-33(29)56-34-10-3-8-30-35(34)38(53)49-39(54)36(30)52/h1-3,6,8-14,24-25H,4-5,7,15-23,26H2,(H,49,53,54)(H2,45,46,47,48)
InChIKeyKSILELLJOVXORY-UHFFFAOYSA-N
XLogP6.39
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.83
LogP ≤ 56.39
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-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
The IUPAC name of 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione (CID 155582759) is 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione.
What is the SMILES notation for 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
The canonical SMILES for 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione is O=C1NC(=O)c2c(Oc3ccccc3CCCOCCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)cccc2C1=O.
What is the InChIKey of 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
The InChIKey is KSILELLJOVXORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N7O5/c42-41(43,44)15-16-45-40-47-25-32-31(24-46-37(32)48-40)28-13-11-27(12-14-28)26-51-20-18-50(19-21-51)17-5-23-55-22-4-7-29-6-1-2-9-33(29)56-34-10-3-8-30-35(34)38(53)49-39(54)36(30)52/h1-3,6,8-14,24-25H,4-5,7,15-23,26H2,(H,49,53,54)(H2,45,46,47,48).
What are the key properties of 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione?
8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione has a molecular weight of 769.83 g/mol, XLogP of 6.39, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-[3-[4-[[4-[2-(3,3,3-trifluoropropylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]propyl]phenoxy]isoquinoline-1,3,4-trione is sourced from PubChem (CID 155582759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).