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

C29H38N8O3S — CID 25263872

IUPAC4-[4-[[9-ethyl-2-(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(-c3cccc4[nH]ccc34)nc21
InChIInChI=1S/C29H38N8O3S/c1-2-37-25(20-34-10-12-35(13-11-34)21-7-18-41(38,39)19-8-21)31-26-28(36-14-16-40-17-15-36)32-27(33-29(26)37)23-4-3-5-24-22(23)6-9-30-24/h3-6,9,21,30H,2,7-8,10-20H2,1H3
InChIKeyMCRNMCSJHAKRHC-UHFFFAOYSA-N
MW578.74 g/mol
LogP2.53
Rot. Bonds6

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

4-[4-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide (PubChem CID 25263872) has the molecular formula C29H38N8O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-[4-[[9-ethyl-2-(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-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide
PubChem CID25263872
Molecular FormulaC29H38N8O3S
Molecular Weight578.74 g/mol
Exact Mass578.28
IUPAC Name4-[4-[[9-ethyl-2-(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(-c3cccc4[nH]ccc34)nc21
InChIInChI=1S/C29H38N8O3S/c1-2-37-25(20-34-10-12-35(13-11-34)21-7-18-41(38,39)19-8-21)31-26-28(36-14-16-40-17-15-36)32-27(33-29(26)37)23-4-3-5-24-22(23)6-9-30-24/h3-6,9,21,30H,2,7-8,10-20H2,1H3
InChIKeyMCRNMCSJHAKRHC-UHFFFAOYSA-N
XLogP2.53
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-ethyl-2-(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-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide (CID 25263872) is 4-[4-[[9-ethyl-2-(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-(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-(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(-c3cccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[4-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide?
The InChIKey is MCRNMCSJHAKRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3S/c1-2-37-25(20-34-10-12-35(13-11-34)21-7-18-41(38,39)19-8-21)31-26-28(36-14-16-40-17-15-36)32-27(33-29(26)37)23-4-3-5-24-22(23)6-9-30-24/h3-6,9,21,30H,2,7-8,10-20H2,1H3.
What are the key properties of 4-[4-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide?
4-[4-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide has a molecular weight of 578.74 g/mol, XLogP of 2.53, 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-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 25263872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).