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

C45H50F3N7O5 — CID 155582829

IUPAC8-[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
SMILESO=C1Cc2cccc(Oc3cccc(CCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)c2C(=O)N1
InChIInChI=1S/C45H50F3N7O5/c46-45(47,48)16-17-49-44-50-27-37-38(29-55(42(37)52-44)34-11-13-35(56)14-12-34)32-9-7-31(8-10-32)28-54-20-18-53(19-21-54)22-24-59-23-15-30-3-1-5-36(25-30)60-39-6-2-4-33-26-40(57)51-43(58)41(33)39/h1-10,25,27,29,34-35,56H,11-24,26,28H2,(H,49,50,52)(H,51,57,58)
InChIKeyXEPNGLVDCFFWMC-UHFFFAOYSA-N
MW825.93 g/mol
LogP6.92
Rot. Bonds15

About 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

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 (PubChem CID 155582829) has the molecular formula C45H50F3N7O5 and a molecular weight of 825.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID155582829
Molecular FormulaC45H50F3N7O5
Molecular Weight825.93 g/mol
Exact Mass825.38
IUPAC Name8-[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
SMILESO=C1Cc2cccc(Oc3cccc(CCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)c2C(=O)N1
InChIInChI=1S/C45H50F3N7O5/c46-45(47,48)16-17-49-44-50-27-37-38(29-55(42(37)52-44)34-11-13-35(56)14-12-34)32-9-7-31(8-10-32)28-54-20-18-53(19-21-54)22-24-59-23-15-30-3-1-5-36(25-30)60-39-6-2-4-33-26-40(57)51-43(58)41(33)39/h1-10,25,27,29,34-35,56H,11-24,26,28H2,(H,49,50,52)(H,51,57,58)
InChIKeyXEPNGLVDCFFWMC-UHFFFAOYSA-N
XLogP6.92
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.93
LogP ≤ 56.92
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Cc2cccc(Oc3cccc(CCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)c2C(=O)N1.
What is the InChIKey of 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?
The InChIKey is XEPNGLVDCFFWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N7O5/c46-45(47,48)16-17-49-44-50-27-37-38(29-55(42(37)52-44)34-11-13-35(56)14-12-34)32-9-7-31(8-10-32)28-54-20-18-53(19-21-54)22-24-59-23-15-30-3-1-5-36(25-30)60-39-6-2-4-33-26-40(57)51-43(58)41(33)39/h1-10,25,27,29,34-35,56H,11-24,26,28H2,(H,49,50,52)(H,51,57,58).
What are the key properties of 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?
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 has a molecular weight of 825.93 g/mol, XLogP of 6.92, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155582829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).