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

C45H48F3N7O6 — CID 155582744

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]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3cccc(CCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)cccc2C1=O
InChIInChI=1S/C45H48F3N7O6/c46-45(47,48)16-17-49-44-50-26-36-37(28-55(41(36)51-44)32-11-13-33(56)14-12-32)31-9-7-30(8-10-31)27-54-20-18-53(19-21-54)22-24-60-23-15-29-3-1-4-34(25-29)61-38-6-2-5-35-39(38)42(58)52-43(59)40(35)57/h1-10,25-26,28,32-33,56H,11-24,27H2,(H,49,50,51)(H,52,58,59)
InChIKeyVDBVXVIQIPAFBR-UHFFFAOYSA-N
MW839.92 g/mol
LogP6.56
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]isoquinoline-1,3,4-trione

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 (PubChem CID 155582744) has the molecular formula C45H48F3N7O6 and a molecular weight of 839.92 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]isoquinoline-1,3,4-trione.

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]isoquinoline-1,3,4-trione
PubChem CID155582744
Molecular FormulaC45H48F3N7O6
Molecular Weight839.92 g/mol
Exact Mass839.36
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]isoquinoline-1,3,4-trione
SMILESO=C1NC(=O)c2c(Oc3cccc(CCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)cccc2C1=O
InChIInChI=1S/C45H48F3N7O6/c46-45(47,48)16-17-49-44-50-26-36-37(28-55(41(36)51-44)32-11-13-33(56)14-12-32)31-9-7-30(8-10-31)27-54-20-18-53(19-21-54)22-24-60-23-15-29-3-1-4-34(25-29)61-38-6-2-5-35-39(38)42(58)52-43(59)40(35)57/h1-10,25-26,28,32-33,56H,11-24,27H2,(H,49,50,51)(H,52,58,59)
InChIKeyVDBVXVIQIPAFBR-UHFFFAOYSA-N
XLogP6.56
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.92
LogP ≤ 56.56
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-[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 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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione (CID 155582744) 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]isoquinoline-1,3,4-trione.
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]isoquinoline-1,3,4-trione?
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]isoquinoline-1,3,4-trione is O=C1NC(=O)c2c(Oc3cccc(CCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)c3)cccc2C1=O.
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]isoquinoline-1,3,4-trione?
The InChIKey is VDBVXVIQIPAFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N7O6/c46-45(47,48)16-17-49-44-50-26-36-37(28-55(41(36)51-44)32-11-13-33(56)14-12-32)31-9-7-30(8-10-31)27-54-20-18-53(19-21-54)22-24-60-23-15-29-3-1-4-34(25-29)61-38-6-2-5-35-39(38)42(58)52-43(59)40(35)57/h1-10,25-26,28,32-33,56H,11-24,27H2,(H,49,50,51)(H,52,58,59).
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]isoquinoline-1,3,4-trione?
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 has a molecular weight of 839.92 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 12 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]isoquinoline-1,3,4-trione is sourced from PubChem (CID 155582744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).