8-[3-[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 155582742

IUPAC8-[3-[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(Oc3cccc(CCCOCCCN4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)c2C(=O)N1
InChIInChI=1S/C41H44F3N7O4/c42-41(43,44)14-15-45-40-47-26-34-33(25-46-38(34)49-40)30-12-10-29(11-13-30)27-51-19-17-50(18-20-51)16-4-22-54-21-3-6-28-5-1-8-32(23-28)55-35-9-2-7-31-24-36(52)48-39(53)37(31)35/h1-2,5,7-13,23,25-26H,3-4,6,14-22,24,27H2,(H,48,52,53)(H2,45,46,47,49)
InChIKeyKGHWKNSRAIQCCC-UHFFFAOYSA-N
MW755.84 g/mol
LogP6.75
Rot. Bonds16

About 8-[3-[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-[3-[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 155582742) has the molecular formula C41H44F3N7O4 and a molecular weight of 755.84 g/mol. Its IUPAC name is 8-[3-[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-[3-[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 CID155582742
Molecular FormulaC41H44F3N7O4
Molecular Weight755.84 g/mol
Exact Mass755.34
IUPAC Name8-[3-[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(Oc3cccc(CCCOCCCN4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)c2C(=O)N1
InChIInChI=1S/C41H44F3N7O4/c42-41(43,44)14-15-45-40-47-26-34-33(25-46-38(34)49-40)30-12-10-29(11-13-30)27-51-19-17-50(18-20-51)16-4-22-54-21-3-6-28-5-1-8-32(23-28)55-35-9-2-7-31-24-36(52)48-39(53)37(31)35/h1-2,5,7-13,23,25-26H,3-4,6,14-22,24,27H2,(H,48,52,53)(H2,45,46,47,49)
InChIKeyKGHWKNSRAIQCCC-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-[3-[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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Related Compounds

CID 168289550
CID 168289550
CID 137658783
CID 137658783
CID 71254304
CID 71254304
CID 168282705
CID 168282705
CID 168290663
CID 168290663
CID 177372778
CID 177372778
CID 177644044
CID 177644044
CID 15950602
CID 15950602
CID 68729231
CID 68729231
CID 118500763
CID 118500763
CID 146326301
CID 146326301
CID 146555643
CID 146555643

Frequently Asked Questions

What is the IUPAC name of 8-[3-[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-[3-[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 155582742) is 8-[3-[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-[3-[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-[3-[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(Oc3cccc(CCCOCCCN4CCN(Cc5ccc(-c6c[nH]c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)c2C(=O)N1.
What is the InChIKey of 8-[3-[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 KGHWKNSRAIQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3N7O4/c42-41(43,44)14-15-45-40-47-26-34-33(25-46-38(34)49-40)30-12-10-29(11-13-30)27-51-19-17-50(18-20-51)16-4-22-54-21-3-6-28-5-1-8-32(23-28)55-35-9-2-7-31-24-36(52)48-39(53)37(31)35/h1-2,5,7-13,23,25-26H,3-4,6,14-22,24,27H2,(H,48,52,53)(H2,45,46,47,49).
What are the key properties of 8-[3-[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-[3-[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-[3-[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 155582742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).