4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine

C25H33N9O4S — CID 44543871

IUPAC4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
SMILESCOCCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C25H33N9O4S/c1-37-13-12-34-21(17-31-6-8-33(9-7-31)39(2,35)36)27-22-24(32-10-14-38-15-11-32)28-23(29-25(22)34)18-4-3-5-20-19(18)16-26-30-20/h3-5,16H,6-15,17H2,1-2H3,(H,26,30)
InChIKeyFXEDTOMEAAGWRT-UHFFFAOYSA-N
MW555.67 g/mol
LogP0.93
Rot. Bonds8

About 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine

4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 44543871) has the molecular formula C25H33N9O4S and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID44543871
Molecular FormulaC25H33N9O4S
Molecular Weight555.67 g/mol
Exact Mass555.24
IUPAC Name4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
SMILESCOCCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIInChI=1S/C25H33N9O4S/c1-37-13-12-34-21(17-31-6-8-33(9-7-31)39(2,35)36)27-22-24(32-10-14-38-15-11-32)28-23(29-25(22)34)18-4-3-5-20-19(18)16-26-30-20/h3-5,16H,6-15,17H2,1-2H3,(H,26,30)
InChIKeyFXEDTOMEAAGWRT-UHFFFAOYSA-N
XLogP0.93
TPSA134.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-[[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]methanesulfinic acid
CID 174617578
4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593168
4-[6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]morpholine
CID 53353753
4-[5-chloro-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 57396608
4-[9-ethyl-2-(1H-indazol-4-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920804
4-[9-methyl-8-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridin-3-ylpurin-6-yl]morpholine
CID 44543874
6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazine-5-carbonitrile
CID 57401846
4-[2-(1H-indazol-4-yl)-5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]morpholine
CID 71004484
4-[2-(1H-indazol-4-yl)-6-[[4-(4-methylpiperazin-1-yl)sulfonylpiperidin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59688524
4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-methylsulfonylpiperidin-4-ol
CID 59592875
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine
CID 66902743
4-[2-(1H-indazol-4-yl)-6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 11706409

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine (CID 44543871) is 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine is COCCn1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is FXEDTOMEAAGWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4S/c1-37-13-12-34-21(17-31-6-8-33(9-7-31)39(2,35)36)27-22-24(32-10-14-38-15-11-32)28-23(29-25(22)34)18-4-3-5-20-19(18)16-26-30-20/h3-5,16H,6-15,17H2,1-2H3,(H,26,30).
What are the key properties of 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine?
4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 555.67 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 44543871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).