4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine

C28H36N8O2S2 — CID 67279880

IUPAC4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CCN(C3CCS(=S=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c[nH]c4ccccc34)nc21
InChIInChI=1S/C28H36N8O2S2/c1-33-24(19-34-8-10-35(11-9-34)20-6-16-40(39-37)17-7-20)30-25-27(33)31-26(32-28(25)36-12-14-38-15-13-36)22-18-29-23-5-3-2-4-21(22)23/h2-5,18,20,29H,6-17,19H2,1H3
InChIKeyCEHMHOLGNPGLPK-UHFFFAOYSA-N
MW580.78 g/mol
LogP2.37
Rot. Bonds5

About 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine

4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine (PubChem CID 67279880) has the molecular formula C28H36N8O2S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
PubChem CID67279880
Molecular FormulaC28H36N8O2S2
Molecular Weight580.78 g/mol
Exact Mass580.24
IUPAC Name4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CCN(C3CCS(=S=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c[nH]c4ccccc34)nc21
InChIInChI=1S/C28H36N8O2S2/c1-33-24(19-34-8-10-35(11-9-34)20-6-16-40(39-37)17-7-20)30-25-27(33)31-26(32-28(25)36-12-14-38-15-13-36)22-18-29-23-5-3-2-4-21(22)23/h2-5,18,20,29H,6-17,19H2,1H3
InChIKeyCEHMHOLGNPGLPK-UHFFFAOYSA-N
XLogP2.37
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ceralasertib
CID 121596701
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
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
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
US9266891, III-19
CID 90161075
(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
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-d]pyridazin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720891
(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
5-N-(1H-indol-3-ylmethyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-4,5-diamine
CID 10253331

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine (CID 67279880) is 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine is Cn1c(CN2CCN(C3CCS(=S=O)CC3)CC2)nc2c(N3CCOCC3)nc(-c3c[nH]c4ccccc34)nc21.
What is the InChIKey of 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
The InChIKey is CEHMHOLGNPGLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2S2/c1-33-24(19-34-8-10-35(11-9-34)20-6-16-40(39-37)17-7-20)30-25-27(33)31-26(32-28(25)36-12-14-38-15-13-36)22-18-29-23-5-3-2-4-21(22)23/h2-5,18,20,29H,6-17,19H2,1H3.
What are the key properties of 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine?
4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine has a molecular weight of 580.78 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)-9-methyl-8-[[4-(1-sulfinylthian-4-yl)piperazin-1-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 67279880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).