4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide

C29H37FN8O2S — CID 143796236

IUPAC4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide
SMILESCCn1c(CN2CCC(N3CCS(=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H37FN8O2S/c1-2-38-24(19-35-9-6-20(7-10-35)36-13-17-41(39)18-14-36)32-26-28(37-11-15-40-16-12-37)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
InChIKeyLRJGHMYDVNHNPC-UHFFFAOYSA-N
MW580.73 g/mol
LogP3.00
Rot. Bonds6

About 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide

4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 143796236) has the molecular formula C29H37FN8O2S and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID143796236
Molecular FormulaC29H37FN8O2S
Molecular Weight580.73 g/mol
Exact Mass580.27
IUPAC Name4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide
SMILESCCn1c(CN2CCC(N3CCS(=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H37FN8O2S/c1-2-38-24(19-35-9-6-20(7-10-35)36-13-17-41(39)18-14-36)32-26-28(37-11-15-40-16-12-37)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
InChIKeyLRJGHMYDVNHNPC-UHFFFAOYSA-N
XLogP3.00
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
Ceralasertib
CID 121596701
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
2-(1-{[2-(5-Fluoro-1h-Indol-4-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol
CID 53378051
(3R)-3-methyl-4-[1-[(1R)-1-methylsulfonylethyl]-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720885
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
4-(4-(3-methylmorpholin-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-2-yl)-1H-indole
CID 75184787
2-[1-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
CID 71453081
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884
(3R)-4-[6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-methylimidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720887
2-(1H-Indol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11634899

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide (CID 143796236) is 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide is CCn1c(CN2CCC(N3CCS(=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is LRJGHMYDVNHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2S/c1-2-38-24(19-35-9-6-20(7-10-35)36-13-17-41(39)18-14-36)32-26-28(37-11-15-40-16-12-37)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-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide?
4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 580.73 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 143796236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).