4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine

C26H30F4N8O — CID 25263583

IUPAC4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCN(CC(F)(F)F)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C26H30F4N8O/c1-2-38-20(15-35-7-9-36(10-8-35)16-26(28,29)30)32-22-24(37-11-13-39-14-12-37)33-23(34-25(22)38)21-17-5-6-31-19(17)4-3-18(21)27/h3-6,31H,2,7-16H2,1H3
InChIKeyAFDJPMOVPMFOJI-UHFFFAOYSA-N
MW546.57 g/mol
LogP3.65
Rot. Bonds6

About 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine

4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine (PubChem CID 25263583) has the molecular formula C26H30F4N8O and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine
PubChem CID25263583
Molecular FormulaC26H30F4N8O
Molecular Weight546.57 g/mol
Exact Mass546.25
IUPAC Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCN(CC(F)(F)F)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C26H30F4N8O/c1-2-38-20(15-35-7-9-36(10-8-35)16-26(28,29)30)32-22-24(37-11-13-39-14-12-37)33-23(34-25(22)38)21-17-5-6-31-19(17)4-3-18(21)27/h3-6,31H,2,7-16H2,1H3
InChIKeyAFDJPMOVPMFOJI-UHFFFAOYSA-N
XLogP3.65
TPSA78.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine (CID 25263583) is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine is CCn1c(CN2CCN(CC(F)(F)F)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The InChIKey is AFDJPMOVPMFOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N8O/c1-2-38-20(15-35-7-9-36(10-8-35)16-26(28,29)30)32-22-24(37-11-13-39-14-12-37)33-23(34-25(22)38)21-17-5-6-31-19(17)4-3-18(21)27/h3-6,31H,2,7-16H2,1H3.
What are the key properties of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine has a molecular weight of 546.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 25263583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).