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

C44H48F3N7O5 — CID 155582812

IUPAC8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cccc(Oc3ccc(COCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3)c2C(=O)N1
InChIInChI=1S/C44H48F3N7O5/c45-44(46,47)16-17-48-43-49-25-36-37(27-54(41(36)51-43)33-10-12-34(55)13-11-33)31-8-4-29(5-9-31)26-53-20-18-52(19-21-53)22-23-58-28-30-6-14-35(15-7-30)59-38-3-1-2-32-24-39(56)50-42(57)40(32)38/h1-9,14-15,25,27,33-34,55H,10-13,16-24,26,28H2,(H,48,49,51)(H,50,56,57)
InChIKeyKJKKUFZWFOVTAE-UHFFFAOYSA-N
MW811.91 g/mol
LogP6.88
Rot. Bonds14

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

8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione (PubChem CID 155582812) has the molecular formula C44H48F3N7O5 and a molecular weight of 811.91 g/mol. Its IUPAC name is 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione
PubChem CID155582812
Molecular FormulaC44H48F3N7O5
Molecular Weight811.91 g/mol
Exact Mass811.37
IUPAC Name8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cccc(Oc3ccc(COCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3)c2C(=O)N1
InChIInChI=1S/C44H48F3N7O5/c45-44(46,47)16-17-48-43-49-25-36-37(27-54(41(36)51-43)33-10-12-34(55)13-11-33)31-8-4-29(5-9-31)26-53-20-18-52(19-21-53)22-23-58-28-30-6-14-35(15-7-30)59-38-3-1-2-32-24-39(56)50-42(57)40(32)38/h1-9,14-15,25,27,33-34,55H,10-13,16-24,26,28H2,(H,48,49,51)(H,50,56,57)
InChIKeyKJKKUFZWFOVTAE-UHFFFAOYSA-N
XLogP6.88
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.91
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

8-[4-[6-[[4-[3-(difluoromethyl)-4-[[methoxy-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]cyclohexylidene]methylamino]hexyl]phenoxy]-4H-isoquinoline-1,3-dione
CID 155582568
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
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]isoquinoline-1,3,4-trione
CID 155582718
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
8-[3-[2-[2-[4-[[4-[7-(4-Hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]isoquinoline-1,3,4-trione
CID 155582744
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
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
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
8-[4-[2-[4-[[4-[7-(4-Hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]isoquinoline-1,3,4-trione
CID 155582779
8-[3-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethyl]phenoxy]-4H-isoquinoline-1,3-dione
CID 155582829
2-[3-(difluoromethyl)-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 157257508
2-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[(1S)-7-[[2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 159330877

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione?
The IUPAC name of 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione (CID 155582812) is 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione is O=C1Cc2cccc(Oc3ccc(COCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3)c2C(=O)N1.
What is the InChIKey of 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione?
The InChIKey is KJKKUFZWFOVTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N7O5/c45-44(46,47)16-17-48-43-49-25-36-37(27-54(41(36)51-43)33-10-12-34(55)13-11-33)31-8-4-29(5-9-31)26-53-20-18-52(19-21-53)22-23-58-28-30-6-14-35(15-7-30)59-38-3-1-2-32-24-39(56)50-42(57)40(32)38/h1-9,14-15,25,27,33-34,55H,10-13,16-24,26,28H2,(H,48,49,51)(H,50,56,57).
What are the key properties of 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione?
8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione has a molecular weight of 811.91 g/mol, XLogP of 6.88, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxymethyl]phenoxy]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 155582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).