4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide

C29H37FN8O3S — CID 25263871

IUPAC4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide
SMILESCCn1c(CN2CCN(C3CCS(=O)(=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H37FN8O3S/c1-2-38-24(19-35-9-11-36(12-10-35)20-6-17-42(39,40)18-7-20)32-26-28(37-13-15-41-16-14-37)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
InChIKeyKIXGDRYTUKMFGL-UHFFFAOYSA-N
MW596.73 g/mol
LogP2.66
Rot. Bonds6

About 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide

4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide (PubChem CID 25263871) has the molecular formula C29H37FN8O3S and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide
PubChem CID25263871
Molecular FormulaC29H37FN8O3S
Molecular Weight596.73 g/mol
Exact Mass596.27
IUPAC Name4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide
SMILESCCn1c(CN2CCN(C3CCS(=O)(=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H37FN8O3S/c1-2-38-24(19-35-9-11-36(12-10-35)20-6-17-42(39,40)18-7-20)32-26-28(37-13-15-41-16-14-37)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
InChIKeyKIXGDRYTUKMFGL-UHFFFAOYSA-N
XLogP2.66
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide (CID 25263871) is 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide is CCn1c(CN2CCN(C3CCS(=O)(=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide?
The InChIKey is KIXGDRYTUKMFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O3S/c1-2-38-24(19-35-9-11-36(12-10-35)20-6-17-42(39,40)18-7-20)32-26-28(37-13-15-41-16-14-37)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-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide?
4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide has a molecular weight of 596.73 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 25263871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).