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]-4H-isoquinoline-1,3-dione

C41H44F3N7O4 — CID 155582760

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]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cccc(Oc3ccccc3CCCOCCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)c2C(=O)N1
InChIInChI=1S/C41H44F3N7O4/c42-41(43,44)15-16-45-40-47-26-33-32(25-46-38(33)49-40)29-13-11-28(12-14-29)27-51-20-18-50(19-21-51)17-5-23-54-22-4-8-30-6-1-2-9-34(30)55-35-10-3-7-31-24-36(52)48-39(53)37(31)35/h1-3,6-7,9-14,25-26H,4-5,8,15-24,27H2,(H,48,52,53)(H2,45,46,47,49)
InChIKeyVCVMRGPTGUSLLO-UHFFFAOYSA-N
MW755.84 g/mol
LogP6.75
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]-4H-isoquinoline-1,3-dione

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]-4H-isoquinoline-1,3-dione (PubChem CID 155582760) has the molecular formula C41H44F3N7O4 and a molecular weight of 755.84 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]-4H-isoquinoline-1,3-dione.

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]-4H-isoquinoline-1,3-dione
PubChem CID155582760
Molecular FormulaC41H44F3N7O4
Molecular Weight755.84 g/mol
Exact Mass755.34
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]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cccc(Oc3ccccc3CCCOCCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)c2C(=O)N1
InChIInChI=1S/C41H44F3N7O4/c42-41(43,44)15-16-45-40-47-26-33-32(25-46-38(33)49-40)29-13-11-28(12-14-29)27-51-20-18-50(19-21-51)17-5-23-54-22-4-8-30-6-1-2-9-34(30)55-35-10-3-7-31-24-36(52)48-39(53)37(31)35/h1-3,6-7,9-14,25-26H,4-5,8,15-24,27H2,(H,48,52,53)(H2,45,46,47,49)
InChIKeyVCVMRGPTGUSLLO-UHFFFAOYSA-N
XLogP6.75
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.84
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-4H-isoquinoline-1,3-dione 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]-4H-isoquinoline-1,3-dione?
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]-4H-isoquinoline-1,3-dione (CID 155582760) 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]-4H-isoquinoline-1,3-dione.
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]-4H-isoquinoline-1,3-dione?
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]-4H-isoquinoline-1,3-dione is O=C1Cc2cccc(Oc3ccccc3CCCOCCCN3CCN(Cc4ccc(-c5c[nH]c6nc(NCCC(F)(F)F)ncc56)cc4)CC3)c2C(=O)N1.
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]-4H-isoquinoline-1,3-dione?
The InChIKey is VCVMRGPTGUSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N7O4/c42-41(43,44)15-16-45-40-47-26-33-32(25-46-38(33)49-40)29-13-11-28(12-14-29)27-51-20-18-50(19-21-51)17-5-23-54-22-4-8-30-6-1-2-9-34(30)55-35-10-3-7-31-24-36(52)48-39(53)37(31)35/h1-3,6-7,9-14,25-26H,4-5,8,15-24,27H2,(H,48,52,53)(H2,45,46,47,49).
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]-4H-isoquinoline-1,3-dione?
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]-4H-isoquinoline-1,3-dione has a molecular weight of 755.84 g/mol, XLogP of 6.75, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 155582760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).