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

C29H37FN8O2 — CID 25263870

IUPAC4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCN(C3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H37FN8O2/c1-2-38-24(19-35-9-11-36(12-10-35)20-6-15-39-16-7-20)32-26-28(37-13-17-40-18-14-37)33-27(34-29(26)38)25-21-5-8-31-23(21)4-3-22(25)30/h3-5,8,20,31H,2,6-7,9-19H2,1H3
InChIKeyUUVGCBSFHZIZSL-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.27
Rot. Bonds6

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

4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine (PubChem CID 25263870) has the molecular formula C29H37FN8O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
PubChem CID25263870
Molecular FormulaC29H37FN8O2
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
SMILESCCn1c(CN2CCN(C3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H37FN8O2/c1-2-38-24(19-35-9-11-36(12-10-35)20-6-15-39-16-7-20)32-26-28(37-13-17-40-18-14-37)33-27(34-29(26)38)25-21-5-8-31-23(21)4-3-22(25)30/h3-5,8,20,31H,2,6-7,9-19H2,1H3
InChIKeyUUVGCBSFHZIZSL-UHFFFAOYSA-N
XLogP3.27
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine (CID 25263870) is 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)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-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine is CCn1c(CN2CCN(C3CCOCC3)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-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The InChIKey is UUVGCBSFHZIZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2/c1-2-38-24(19-35-9-11-36(12-10-35)20-6-15-39-16-7-20)32-26-28(37-13-17-40-18-14-37)33-27(34-29(26)38)25-21-5-8-31-23(21)4-3-22(25)30/h3-5,8,20,31H,2,6-7,9-19H2,1H3.
What are the key properties of 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine has a molecular weight of 548.67 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-8-[[4-(oxan-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 25263870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).