4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine

C21H28N8O3S — CID 44543874

IUPAC4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine
SMILESCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H28N8O3S/c1-26-17(15-27-6-8-29(9-7-27)33(2,30)31)23-18-20(26)24-19(16-4-3-5-22-14-16)25-21(18)28-10-12-32-13-11-28/h3-5,14H,6-13,15H2,1-2H3
InChIKeyXLONKHTYYXTLNL-UHFFFAOYSA-N
MW472.58 g/mol
LogP0.34
Rot. Bonds5

About 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine

4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine (PubChem CID 44543874) has the molecular formula C21H28N8O3S and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine
PubChem CID44543874
Molecular FormulaC21H28N8O3S
Molecular Weight472.58 g/mol
Exact Mass472.20
IUPAC Name4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine
SMILESCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H28N8O3S/c1-26-17(15-27-6-8-29(9-7-27)33(2,30)31)23-18-20(26)24-19(16-4-3-5-22-14-16)25-21(18)28-10-12-32-13-11-28/h3-5,14H,6-13,15H2,1-2H3
InChIKeyXLONKHTYYXTLNL-UHFFFAOYSA-N
XLogP0.34
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[methyl-[(9-methyl-6-morpholin-4-yl-2-pyridin-3-ylpurin-8-yl)methyl]amino]pyrimidine-5-carbaldehyde
CID 134288227
4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
CID 44543871
4-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24947792
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-2-pyrimidin-5-ylfuro[3,2-d]pyrimidine
CID 58234006
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol
CID 59688537
4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-pyrimidin-5-ylimidazo[1,2-a]pyrazin-8-yl]morpholine
CID 70697346
[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol
CID 58233987
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
(2S)-2-hydroxy-3-[4-[(7-methyl-4-morpholin-4-yl-2-pyridin-3-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]propanal
CID 87669676
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
CID 174631488
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663

Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine?
The IUPAC name of 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine (CID 44543874) is 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine?
The canonical SMILES for 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine is Cn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccnc3)nc21.
What is the InChIKey of 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine?
The InChIKey is XLONKHTYYXTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S/c1-26-17(15-27-6-8-29(9-7-27)33(2,30)31)23-18-20(26)24-19(16-4-3-5-22-14-16)25-21(18)28-10-12-32-13-11-28/h3-5,14H,6-13,15H2,1-2H3.
What are the key properties of 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine?
4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine has a molecular weight of 472.58 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine is sourced from PubChem (CID 44543874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).