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

C44H46F3N7O6 — CID 155582779

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]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3ccc(COCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3)cccc2C1=O
InChIInChI=1S/C44H46F3N7O6/c45-44(46,47)16-17-48-43-49-24-35-36(26-54(40(35)50-43)31-10-12-32(55)13-11-31)30-8-4-28(5-9-30)25-53-20-18-52(19-21-53)22-23-59-27-29-6-14-33(15-7-29)60-37-3-1-2-34-38(37)41(57)51-42(58)39(34)56/h1-9,14-15,24,26,31-32,55H,10-13,16-23,25,27H2,(H,48,49,50)(H,51,57,58)
InChIKeyNTDOHRZMBXPTFU-UHFFFAOYSA-N
MW825.89 g/mol
LogP6.52
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]isoquinoline-1,3,4-trione

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 (PubChem CID 155582779) has the molecular formula C44H46F3N7O6 and a molecular weight of 825.89 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]isoquinoline-1,3,4-trione.

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]isoquinoline-1,3,4-trione
PubChem CID155582779
Molecular FormulaC44H46F3N7O6
Molecular Weight825.89 g/mol
Exact Mass825.35
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]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3ccc(COCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3)cccc2C1=O
InChIInChI=1S/C44H46F3N7O6/c45-44(46,47)16-17-48-43-49-24-35-36(26-54(40(35)50-43)31-10-12-32(55)13-11-31)30-8-4-28(5-9-30)25-53-20-18-52(19-21-53)22-23-59-27-29-6-14-33(15-7-29)60-37-3-1-2-34-38(37)41(57)51-42(58)39(34)56/h1-9,14-15,24,26,31-32,55H,10-13,16-23,25,27H2,(H,48,49,50)(H,51,57,58)
InChIKeyNTDOHRZMBXPTFU-UHFFFAOYSA-N
XLogP6.52
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.89
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[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 with MolForge

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Related Compounds

CID 155582450
CID 155582450
CID 155582468
CID 155582468
CID 155582717
CID 155582717
CID 155582718
CID 155582718
CID 155582742
CID 155582742
CID 155582744
CID 155582744
CID 155582758
CID 155582758
CID 155582759
CID 155582759
CID 155582760
CID 155582760
CID 155582812
CID 155582812
CID 155582829
CID 155582829
CID 156032805
CID 156032805

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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione (CID 155582779) 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]isoquinoline-1,3,4-trione.
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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione is O=C1NC(=O)c2c(Oc3ccc(COCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3)cccc2C1=O.
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]isoquinoline-1,3,4-trione?
The InChIKey is NTDOHRZMBXPTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N7O6/c45-44(46,47)16-17-48-43-49-24-35-36(26-54(40(35)50-43)31-10-12-32(55)13-11-31)30-8-4-28(5-9-30)25-53-20-18-52(19-21-53)22-23-59-27-29-6-14-33(15-7-29)60-37-3-1-2-34-38(37)41(57)51-42(58)39(34)56/h1-9,14-15,24,26,31-32,55H,10-13,16-23,25,27H2,(H,48,49,50)(H,51,57,58).
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]isoquinoline-1,3,4-trione?
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 has a molecular weight of 825.89 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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]isoquinoline-1,3,4-trione is sourced from PubChem (CID 155582779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).